element(s): ['O', 'P'] AFLOW prototype label: A5B2_oF56_43_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.7032', '0.76205158', '0.14162556', '0.47610414', '0.77101012', '0.080536763', '0.72683853', '0.87461361', '0.18887078', '0.74192003', '0.80991494', '0.15258521', '0.23015437'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'P'] representative atom coordinates = [[0. 0. 0.22610414] [0.66946324 0.02101012 0.22683853] [0.56112922 0.12461361 0.24192003] [0.59741479 0.05991494 0.73015437]] spacegroup = 43 cell = [[12.7287, 0, 0], [0, 16.7032, 0], [0, 0, 2.3656]] ========================================= Step Time Energy fmax BFGS: 0 18:13:03 -243.245988 2.3828 BFGS: 1 18:13:04 -244.616304 2.1261 BFGS: 2 18:13:04 -245.303810 2.0220 BFGS: 3 18:13:05 -245.535904 1.9389 BFGS: 4 18:13:05 -245.655720 1.8801 BFGS: 5 18:13:06 -245.743854 1.8369 BFGS: 6 18:13:06 -245.838626 1.8026 BFGS: 7 18:13:06 -245.933727 1.7735 BFGS: 8 18:13:07 -246.029621 1.7478 BFGS: 9 18:13:08 -246.126135 1.7245 BFGS: 10 18:13:09 -246.222979 1.7030 BFGS: 11 18:13:10 -246.319871 1.6829 BFGS: 12 18:13:11 -246.416565 1.6639 BFGS: 13 18:13:12 -246.512859 1.6457 BFGS: 14 18:13:13 -246.608590 1.6282 BFGS: 15 18:13:13 -246.713030 1.6110 BFGS: 16 18:13:14 -246.806731 1.5940 BFGS: 17 18:13:14 -246.899635 1.5776 BFGS: 18 18:13:15 -246.991656 1.5615 BFGS: 19 18:13:16 -247.082747 1.5458 BFGS: 20 18:13:16 -247.172875 1.5302 BFGS: 21 18:13:17 -247.262018 1.5148 BFGS: 22 18:13:18 -247.350166 1.4996 BFGS: 23 18:13:18 -247.437315 1.4845 BFGS: 24 18:13:19 -247.523464 1.4694 BFGS: 25 18:13:19 -247.608619 1.4545 BFGS: 26 18:13:20 -247.692789 1.4397 BFGS: 27 18:13:20 -247.775983 1.4249 BFGS: 28 18:13:21 -247.858213 1.4102 BFGS: 29 18:13:21 -247.939493 1.3955 BFGS: 30 18:13:22 -248.019836 1.3808 BFGS: 31 18:13:22 -248.099256 1.3662 BFGS: 32 18:13:23 -248.177766 1.3516 BFGS: 33 18:13:23 -248.255380 1.3371 BFGS: 34 18:13:24 -248.332111 1.3225 BFGS: 35 18:13:24 -248.407972 1.3080 BFGS: 36 18:13:25 -248.482975 1.2935 BFGS: 37 18:13:25 -248.557133 1.2791 BFGS: 38 18:13:26 -248.630456 1.2646 BFGS: 39 18:13:26 -248.702956 1.2502 BFGS: 40 18:13:27 -248.774642 1.2358 BFGS: 41 18:13:27 -248.845524 1.2214 BFGS: 42 18:13:28 -248.915611 1.2070 BFGS: 43 18:13:29 -248.984911 1.1926 BFGS: 44 18:13:30 -249.053432 1.1782 BFGS: 45 18:13:30 -249.121182 1.1639 BFGS: 46 18:13:31 -249.188168 1.1495 BFGS: 47 18:13:32 -249.254396 1.1352 BFGS: 48 18:13:33 -249.319871 1.1209 BFGS: 49 18:13:33 -249.384600 1.1066 BFGS: 50 18:13:34 -249.448587 1.0923 BFGS: 51 18:13:35 -249.511838 1.0780 BFGS: 52 18:13:37 -249.574356 1.0637 BFGS: 53 18:13:37 -249.636145 1.0495 BFGS: 54 18:13:38 -249.697209 1.0352 BFGS: 55 18:13:39 -249.757552 1.0210 BFGS: 56 18:13:40 -249.817176 1.0068 BFGS: 57 18:13:42 -249.876083 0.9926 BFGS: 58 18:13:43 -249.934277 0.9784 BFGS: 59 18:13:43 -249.991759 0.9642 BFGS: 60 18:13:44 -250.048532 0.9501 BFGS: 61 18:13:45 -250.104596 0.9359 BFGS: 62 18:13:46 -250.159953 0.9218 BFGS: 63 18:13:47 -250.214605 0.9077 BFGS: 64 18:13:48 -250.268552 0.8936 BFGS: 65 18:13:49 -250.321795 0.8795 BFGS: 66 18:13:49 -250.374335 0.8654 BFGS: 67 18:13:50 -250.426172 0.8514 BFGS: 68 18:13:51 -250.477307 0.8374 BFGS: 69 18:13:52 -250.527739 0.8233 BFGS: 70 18:13:53 -250.577468 0.8094 BFGS: 71 18:13:54 -250.626496 0.7954 BFGS: 72 18:13:55 -250.674820 0.7814 BFGS: 73 18:13:56 -250.722441 0.7675 BFGS: 74 18:13:56 -250.769359 0.7536 BFGS: 75 18:13:57 -250.815572 0.7397 BFGS: 76 18:13:58 -250.861080 0.7258 BFGS: 77 18:13:58 -250.905883 0.7119 BFGS: 78 18:13:59 -250.949979 0.6981 BFGS: 79 18:14:00 -250.993367 0.6843 BFGS: 80 18:14:01 -251.036048 0.6705 BFGS: 81 18:14:02 -251.078018 0.6567 BFGS: 82 18:14:03 -251.119278 0.6430 BFGS: 83 18:14:05 -251.159827 0.6293 BFGS: 84 18:14:05 -251.199662 0.6156 BFGS: 85 18:14:06 -251.238784 0.6019 BFGS: 86 18:14:06 -251.277190 0.5883 BFGS: 87 18:14:07 -251.314879 0.5746 BFGS: 88 18:14:08 -251.351851 0.5610 BFGS: 89 18:14:08 -251.388103 0.5475 BFGS: 90 18:14:09 -251.423635 0.5339 BFGS: 91 18:14:09 -251.458445 0.5204 BFGS: 92 18:14:10 -251.492531 0.5069 BFGS: 93 18:14:11 -251.525894 0.4934 BFGS: 94 18:14:11 -251.558530 0.4800 BFGS: 95 18:14:12 -251.590439 0.4666 BFGS: 96 18:14:13 -251.621619 0.4532 BFGS: 97 18:14:14 -251.652070 0.4398 BFGS: 98 18:14:14 -251.681790 0.4265 BFGS: 99 18:14:15 -251.710777 0.4132 BFGS: 100 18:14:16 -251.739030 0.3999 BFGS: 101 18:14:17 -251.766549 0.3866 BFGS: 102 18:14:18 -251.793331 0.3734 BFGS: 103 18:14:18 -251.819377 0.3602 BFGS: 104 18:14:19 -251.844684 0.3471 BFGS: 105 18:14:20 -251.869252 0.3339 BFGS: 106 18:14:20 -251.893079 0.3208 BFGS: 107 18:14:21 -251.916164 0.3078 BFGS: 108 18:14:22 -251.938508 0.2947 BFGS: 109 18:14:23 -251.960107 0.2817 BFGS: 110 18:14:24 -251.980963 0.2687 BFGS: 111 18:14:25 -252.001073 0.2557 BFGS: 112 18:14:26 -252.020438 0.2428 BFGS: 113 18:14:27 -252.039056 0.2299 BFGS: 114 18:14:28 -252.056927 0.2170 BFGS: 115 18:14:29 -252.074050 0.2042 BFGS: 116 18:14:30 -252.090424 0.1914 BFGS: 117 18:14:30 -252.106050 0.1786 BFGS: 118 18:14:31 -252.120926 0.1658 BFGS: 119 18:14:32 -252.135053 0.1531 BFGS: 120 18:14:32 -252.148430 0.1404 BFGS: 121 18:14:33 -252.161058 0.1277 BFGS: 122 18:14:34 -252.172935 0.1218 BFGS: 123 18:14:35 -252.184064 0.1216 BFGS: 124 18:14:36 -252.194443 0.1214 BFGS: 125 18:14:36 -252.204075 0.1212 BFGS: 126 18:14:38 -252.212959 0.1210 BFGS: 127 18:14:39 -252.221097 0.1208 BFGS: 128 18:14:40 -252.228492 0.1206 BFGS: 129 18:14:41 -252.235147 0.1204 BFGS: 130 18:14:42 -252.241065 0.1202 BFGS: 131 18:14:43 -252.246252 0.1200 BFGS: 132 18:14:43 -252.250717 0.1198 BFGS: 133 18:14:44 -252.254474 0.1196 BFGS: 134 18:14:45 -252.257543 0.1194 BFGS: 135 18:14:45 -252.259962 0.1191 BFGS: 136 18:14:46 -252.261805 0.1188 BFGS: 137 18:14:47 -252.263246 0.1183 BFGS: 138 18:14:48 -252.264679 0.1176 BFGS: 139 18:14:49 -252.267123 0.1164 BFGS: 140 18:14:50 -252.272353 0.1139 BFGS: 141 18:14:51 -252.279239 0.1109 BFGS: 142 18:14:51 -252.287731 0.1075 BFGS: 143 18:14:52 -252.296618 0.1039 BFGS: 144 18:14:53 -252.302779 0.1013 BFGS: 145 18:14:54 -252.307623 0.0993 BFGS: 146 18:14:55 -252.311616 0.0975 BFGS: 147 18:14:56 -252.314985 0.0959 BFGS: 148 18:14:56 -252.317881 0.0942 BFGS: 149 18:14:57 -252.320456 0.0924 BFGS: 150 18:14:57 -252.322921 0.0903 BFGS: 151 18:14:58 -252.325655 0.0874 BFGS: 152 18:14:58 -252.328943 0.0836 BFGS: 153 18:14:59 -252.332413 0.0798 BFGS: 154 18:15:00 -252.336219 0.0757 BFGS: 155 18:15:00 -252.340194 0.0714 BFGS: 156 18:15:00 -252.344030 0.0667 BFGS: 157 18:15:01 -252.346813 0.0624 BFGS: 158 18:15:01 -252.348858 0.0605 BFGS: 159 18:15:02 -252.350526 0.0592 BFGS: 160 18:15:02 -252.352180 0.0539 BFGS: 161 18:15:03 -252.354423 0.0636 BFGS: 162 18:15:04 -252.357812 0.0753 BFGS: 163 18:15:04 -252.362551 0.0787 BFGS: 164 18:15:05 -252.367518 0.0786 BFGS: 165 18:15:05 -252.372153 0.0934 BFGS: 166 18:15:05 -252.376573 0.1018 BFGS: 167 18:15:06 -252.381017 0.1056 BFGS: 168 18:15:07 -252.385309 0.1060 BFGS: 169 18:15:07 -252.389502 0.1040 BFGS: 170 18:15:08 -252.393611 0.1003 BFGS: 171 18:15:09 -252.397624 0.0952 BFGS: 172 18:15:09 -252.401513 0.0889 BFGS: 173 18:15:10 -252.405240 0.0818 BFGS: 174 18:15:10 -252.408759 0.0739 BFGS: 175 18:15:11 -252.412021 0.0653 BFGS: 176 18:15:11 -252.414976 0.0561 BFGS: 177 18:15:12 -252.417571 0.0465 BFGS: 178 18:15:13 -252.419756 0.0364 BFGS: 179 18:15:13 -252.421477 0.0281 BFGS: 180 18:15:14 -252.422673 0.0211 BFGS: 181 18:15:15 -252.423269 0.0119 BFGS: 182 18:15:15 -252.423345 0.0086 BFGS: 183 18:15:16 -252.423419 0.0079 BFGS: 184 18:15:17 -252.423470 0.0076 BFGS: 185 18:15:17 -252.423488 0.0075 BFGS: 186 18:15:18 -252.423497 0.0075 BFGS: 187 18:15:19 -252.423505 0.0075 BFGS: 188 18:15:20 -252.423511 0.0074 BFGS: 189 18:15:21 -252.423515 0.0072 BFGS: 190 18:15:22 -252.423519 0.0070 BFGS: 191 18:15:22 -252.423527 0.0066 BFGS: 192 18:15:23 -252.423541 0.0060 BFGS: 193 18:15:24 -252.423563 0.0052 BFGS: 194 18:15:24 -252.423597 0.0068 BFGS: 195 18:15:25 -252.423649 0.0100 BFGS: 196 18:15:25 -252.423742 0.0134 BFGS: 197 18:15:26 -252.423915 0.0166 BFGS: 198 18:15:27 -252.424165 0.0178 BFGS: 199 18:15:28 -252.424466 0.0160 BFGS: 200 18:15:29 -252.424698 0.0129 BFGS: 201 18:15:29 -252.424875 0.0110 BFGS: 202 18:15:30 -252.424978 0.0067 BFGS: 203 18:15:30 -252.425013 0.0034 BFGS: 204 18:15:31 -252.425035 0.0009 BFGS: 205 18:15:31 -252.425038 0.0004 BFGS: 206 18:15:32 -252.425039 0.0001 BFGS: 207 18:15:33 -252.425039 0.0001 BFGS: 208 18:15:33 -252.425039 0.0000 BFGS: 209 18:15:34 -252.425039 0.0000 BFGS: 210 18:15:34 -252.425039 0.0000 BFGS: 211 18:15:35 -252.425039 0.0000 BFGS: 212 18:15:35 -252.425039 0.0000 BFGS: 213 18:15:36 -252.425039 0.0000 BFGS: 214 18:15:37 -252.425039 0.0000 BFGS: 215 18:15:37 -252.425039 0.0000 Minimization converged after 215 steps. Maximum force component: 4.965588153346038e-09 eV/Angstrom Maximum stress component: 4.522228615501051e-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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 2.69630192e-33 2.21060687e-01] [2.50000000e-01 2.50000000e-01 4.71060687e-01] [0.00000000e+00 5.00000000e-01 7.21060687e-01] [2.50000000e-01 7.50000000e-01 9.71060687e-01] [5.00000000e-01 2.69630192e-33 7.21060687e-01] [7.50000000e-01 2.50000000e-01 9.71060687e-01] [5.00000000e-01 5.00000000e-01 2.21060687e-01] [7.50000000e-01 7.50000000e-01 4.71060687e-01] [6.62625318e-01 2.46885052e-02 2.33892063e-01] [3.37374682e-01 9.75311495e-01 2.33892063e-01] [9.12625318e-01 2.25311495e-01 4.83892063e-01] [5.87374682e-01 2.74688505e-01 4.83892063e-01] [6.62625318e-01 5.24688505e-01 7.33892063e-01] [3.37374682e-01 4.75311495e-01 7.33892063e-01] [9.12625318e-01 7.25311495e-01 9.83892063e-01] [5.87374682e-01 7.74688505e-01 9.83892063e-01] [1.62625318e-01 2.46885052e-02 7.33892063e-01] [8.37374682e-01 9.75311495e-01 7.33892063e-01] [4.12625318e-01 2.25311495e-01 9.83892063e-01] [8.73746825e-02 2.74688505e-01 9.83892063e-01] [1.62625318e-01 5.24688505e-01 2.33892063e-01] [8.37374682e-01 4.75311495e-01 2.33892063e-01] [4.12625318e-01 7.25311495e-01 4.83892063e-01] [8.73746825e-02 7.74688505e-01 4.83892063e-01] [5.60171385e-01 1.21748882e-01 2.33861660e-01] [4.39828615e-01 8.78251118e-01 2.33861660e-01] [8.10171385e-01 1.28251118e-01 4.83861660e-01] [6.89828615e-01 3.71748882e-01 4.83861660e-01] [5.60171385e-01 6.21748882e-01 7.33861660e-01] [4.39828615e-01 3.78251118e-01 7.33861660e-01] [8.10171385e-01 6.28251118e-01 9.83861660e-01] [6.89828615e-01 8.71748882e-01 9.83861660e-01] [6.01713849e-02 1.21748882e-01 7.33861660e-01] [9.39828615e-01 8.78251118e-01 7.33861660e-01] [3.10171385e-01 1.28251118e-01 9.83861660e-01] [1.89828615e-01 3.71748882e-01 9.83861660e-01] [6.01713849e-02 6.21748882e-01 2.33861660e-01] [9.39828615e-01 3.78251118e-01 2.33861660e-01] [3.10171385e-01 6.28251118e-01 4.83861660e-01] [1.89828615e-01 8.71748882e-01 4.83861660e-01] [5.95901903e-01 6.30205897e-02 7.33680933e-01] [4.04098097e-01 9.36979410e-01 7.33680933e-01] [8.45901903e-01 1.86979410e-01 9.83680933e-01] [6.54098097e-01 3.13020590e-01 9.83680933e-01] [5.95901903e-01 5.63020590e-01 2.33680933e-01] [4.04098097e-01 4.36979410e-01 2.33680933e-01] [8.45901903e-01 6.86979410e-01 4.83680933e-01] [6.54098097e-01 8.13020590e-01 4.83680933e-01] [9.59019034e-02 6.30205897e-02 2.33680933e-01] [9.04098097e-01 9.36979410e-01 2.33680933e-01] [3.45901903e-01 1.86979410e-01 4.83680933e-01] [1.54098097e-01 3.13020590e-01 4.83680933e-01] [9.59019034e-02 5.63020590e-01 7.33680933e-01] [9.04098097e-01 4.36979410e-01 7.33680933e-01] [3.45901903e-01 6.86979410e-01 9.83680933e-01] [1.54098097e-01 8.13020590e-01 9.83680933e-01]] cellpar = Cell([13.64397417379486, 17.388915927328025, 2.6371717151336522]) forces = [[ 6.72699864e-31 0.00000000e+00 1.12863660e-09] [ 0.00000000e+00 0.00000000e+00 1.12863660e-09] [-1.68174966e-30 0.00000000e+00 1.12863660e-09] [ 1.34539973e-30 0.00000000e+00 1.12863660e-09] [ 1.34539973e-30 -4.28669874e-31 1.12863660e-09] [-1.34539973e-30 -8.57339747e-31 1.12863660e-09] [ 2.69079945e-30 -8.57339747e-31 1.12863660e-09] [-2.69079945e-30 -8.57339747e-31 1.12863660e-09] [ 9.75351557e-10 -2.91616586e-09 5.63525344e-10] [-9.75351557e-10 2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 2.91616586e-09 5.63525344e-10] [-9.75351557e-10 -2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 -2.91616586e-09 5.63525344e-10] [-9.75351557e-10 2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 2.91616586e-09 5.63525344e-10] [-9.75351557e-10 -2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 -2.91616586e-09 5.63525344e-10] [-9.75351557e-10 2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 2.91616586e-09 5.63525344e-10] [-9.75351557e-10 -2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 -2.91616586e-09 5.63525344e-10] [-9.75351557e-10 2.91616586e-09 5.63525344e-10] [ 9.75351557e-10 2.91616586e-09 5.63525344e-10] [-9.75351557e-10 -2.91616586e-09 5.63525344e-10] [-2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 1.74352534e-09 -1.61714184e-09] [-2.86914214e-10 1.74352534e-09 -1.61714184e-09] [ 2.86914214e-10 -1.74352534e-09 -1.61714184e-09] [-1.85964869e-09 4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 -4.96558815e-09 4.89297549e-10] [-1.85964869e-09 -4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 4.96558815e-09 4.89297549e-10] [-1.85964869e-09 4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 -4.96558815e-09 4.89297549e-10] [-1.85964869e-09 -4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 4.96558815e-09 4.89297549e-10] [-1.85964869e-09 4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 -4.96558815e-09 4.89297549e-10] [-1.85964869e-09 -4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 4.96558815e-09 4.89297549e-10] [-1.85964869e-09 4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 -4.96558815e-09 4.89297549e-10] [-1.85964869e-09 -4.96558815e-09 4.89297549e-10] [ 1.85964869e-09 4.96558815e-09 4.89297549e-10]] stress = [ 4.52222862e-11 -2.87404173e-11 3.25163101e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.431103139921311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0