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 16:47:38 -243.245988 2.382771 BFGS: 1 16:47:38 -244.616304 2.126082 BFGS: 2 16:47:39 -245.303810 2.021979 BFGS: 3 16:47:40 -245.535904 1.938943 BFGS: 4 16:47:41 -245.655720 1.880117 BFGS: 5 16:47:41 -245.743854 1.836931 BFGS: 6 16:47:42 -245.838626 1.802642 BFGS: 7 16:47:43 -245.933727 1.773487 BFGS: 8 16:47:44 -246.029621 1.747775 BFGS: 9 16:47:44 -246.126135 1.724505 BFGS: 10 16:47:45 -246.222979 1.703037 BFGS: 11 16:47:46 -246.319871 1.682941 BFGS: 12 16:47:46 -246.416565 1.663910 BFGS: 13 16:47:47 -246.512859 1.645720 BFGS: 14 16:47:47 -246.608590 1.628201 BFGS: 15 16:47:48 -246.713030 1.610966 BFGS: 16 16:47:49 -246.806731 1.594049 BFGS: 17 16:47:49 -246.899635 1.577620 BFGS: 18 16:47:50 -246.991656 1.561548 BFGS: 19 16:47:51 -247.082747 1.545757 BFGS: 20 16:47:51 -247.172875 1.530189 BFGS: 21 16:47:52 -247.262018 1.514803 BFGS: 22 16:47:52 -247.350166 1.499566 BFGS: 23 16:47:53 -247.437315 1.484454 BFGS: 24 16:47:54 -247.523464 1.469446 BFGS: 25 16:47:54 -247.608619 1.454524 BFGS: 26 16:47:55 -247.692789 1.439676 BFGS: 27 16:47:56 -247.775983 1.424890 BFGS: 28 16:47:56 -247.858213 1.410157 BFGS: 29 16:47:57 -247.939493 1.395471 BFGS: 30 16:47:57 -248.019836 1.380824 BFGS: 31 16:47:58 -248.099256 1.366212 BFGS: 32 16:47:58 -248.177766 1.351631 BFGS: 33 16:47:59 -248.255380 1.337076 BFGS: 34 16:47:59 -248.332111 1.322546 BFGS: 35 16:48:00 -248.407972 1.308038 BFGS: 36 16:48:00 -248.482975 1.293550 BFGS: 37 16:48:01 -248.557133 1.279080 BFGS: 38 16:48:01 -248.630456 1.264626 BFGS: 39 16:48:02 -248.702956 1.250189 BFGS: 40 16:48:02 -248.774642 1.235767 BFGS: 41 16:48:03 -248.845524 1.221359 BFGS: 42 16:48:03 -248.915611 1.206964 BFGS: 43 16:48:04 -248.984911 1.192583 BFGS: 44 16:48:05 -249.053432 1.178215 BFGS: 45 16:48:05 -249.121182 1.163859 BFGS: 46 16:48:06 -249.188168 1.149516 BFGS: 47 16:48:06 -249.254396 1.135185 BFGS: 48 16:48:07 -249.319871 1.120867 BFGS: 49 16:48:07 -249.384600 1.106561 BFGS: 50 16:48:08 -249.448587 1.092268 BFGS: 51 16:48:08 -249.511838 1.077987 BFGS: 52 16:48:09 -249.574356 1.063718 BFGS: 53 16:48:09 -249.636145 1.049463 BFGS: 54 16:48:10 -249.697209 1.035221 BFGS: 55 16:48:10 -249.757552 1.020992 BFGS: 56 16:48:11 -249.817176 1.006776 BFGS: 57 16:48:11 -249.876083 0.992575 BFGS: 58 16:48:12 -249.934277 0.978387 BFGS: 59 16:48:12 -249.991759 0.964214 BFGS: 60 16:48:13 -250.048532 0.950056 BFGS: 61 16:48:13 -250.104596 0.935912 BFGS: 62 16:48:14 -250.159953 0.921784 BFGS: 63 16:48:14 -250.214605 0.907671 BFGS: 64 16:48:15 -250.268552 0.893575 BFGS: 65 16:48:16 -250.321795 0.879495 BFGS: 66 16:48:16 -250.374335 0.865431 BFGS: 67 16:48:17 -250.426172 0.851385 BFGS: 68 16:48:17 -250.477307 0.837356 BFGS: 69 16:48:18 -250.527739 0.823345 BFGS: 70 16:48:18 -250.577468 0.809352 BFGS: 71 16:48:19 -250.626496 0.795378 BFGS: 72 16:48:19 -250.674820 0.781423 BFGS: 73 16:48:20 -250.722441 0.767487 BFGS: 74 16:48:20 -250.769359 0.753571 BFGS: 75 16:48:21 -250.815572 0.739675 BFGS: 76 16:48:21 -250.861080 0.725799 BFGS: 77 16:48:22 -250.905883 0.711945 BFGS: 78 16:48:22 -250.949979 0.698112 BFGS: 79 16:48:23 -250.993367 0.684300 BFGS: 80 16:48:23 -251.036048 0.670511 BFGS: 81 16:48:24 -251.078018 0.656744 BFGS: 82 16:48:24 -251.119278 0.643000 BFGS: 83 16:48:24 -251.159827 0.629279 BFGS: 84 16:48:25 -251.199662 0.615582 BFGS: 85 16:48:25 -251.238784 0.601908 BFGS: 86 16:48:26 -251.277190 0.588259 BFGS: 87 16:48:26 -251.314879 0.574634 BFGS: 88 16:48:27 -251.351851 0.561035 BFGS: 89 16:48:27 -251.388103 0.547460 BFGS: 90 16:48:28 -251.423635 0.533912 BFGS: 91 16:48:28 -251.458445 0.520389 BFGS: 92 16:48:29 -251.492531 0.506892 BFGS: 93 16:48:29 -251.525894 0.493422 BFGS: 94 16:48:30 -251.558530 0.479978 BFGS: 95 16:48:30 -251.590439 0.466562 BFGS: 96 16:48:31 -251.621619 0.453172 BFGS: 97 16:48:31 -251.652070 0.439811 BFGS: 98 16:48:32 -251.681790 0.426477 BFGS: 99 16:48:32 -251.710777 0.413171 BFGS: 100 16:48:33 -251.739030 0.399893 BFGS: 101 16:48:33 -251.766549 0.386644 BFGS: 102 16:48:34 -251.793331 0.373424 BFGS: 103 16:48:34 -251.819377 0.360231 BFGS: 104 16:48:35 -251.844684 0.347068 BFGS: 105 16:48:35 -251.869252 0.333934 BFGS: 106 16:48:36 -251.893079 0.320829 BFGS: 107 16:48:36 -251.916164 0.307753 BFGS: 108 16:48:37 -251.938508 0.294706 BFGS: 109 16:48:37 -251.960107 0.281688 BFGS: 110 16:48:37 -251.980963 0.268700 BFGS: 111 16:48:38 -252.001073 0.255740 BFGS: 112 16:48:38 -252.020438 0.242810 BFGS: 113 16:48:39 -252.039056 0.229909 BFGS: 114 16:48:39 -252.056927 0.217037 BFGS: 115 16:48:40 -252.074050 0.204194 BFGS: 116 16:48:40 -252.090424 0.191380 BFGS: 117 16:48:41 -252.106050 0.178594 BFGS: 118 16:48:41 -252.120926 0.165836 BFGS: 119 16:48:42 -252.135053 0.153107 BFGS: 120 16:48:42 -252.148430 0.140405 BFGS: 121 16:48:43 -252.161058 0.127730 BFGS: 122 16:48:43 -252.172935 0.121834 BFGS: 123 16:48:44 -252.184064 0.121608 BFGS: 124 16:48:44 -252.194443 0.121393 BFGS: 125 16:48:44 -252.204075 0.121187 BFGS: 126 16:48:45 -252.212959 0.120988 BFGS: 127 16:48:45 -252.221097 0.120796 BFGS: 128 16:48:46 -252.228492 0.120608 BFGS: 129 16:48:46 -252.235147 0.120422 BFGS: 130 16:48:47 -252.241065 0.120236 BFGS: 131 16:48:47 -252.246252 0.120046 BFGS: 132 16:48:48 -252.250717 0.119848 BFGS: 133 16:48:48 -252.254474 0.119636 BFGS: 134 16:48:49 -252.257543 0.119399 BFGS: 135 16:48:49 -252.259962 0.119124 BFGS: 136 16:48:50 -252.261805 0.118783 BFGS: 137 16:48:50 -252.263246 0.118312 BFGS: 138 16:48:51 -252.264679 0.117613 BFGS: 139 16:48:51 -252.267123 0.116392 BFGS: 140 16:48:51 -252.272353 0.113931 BFGS: 141 16:48:52 -252.279239 0.110943 BFGS: 142 16:48:52 -252.287731 0.107468 BFGS: 143 16:48:53 -252.296618 0.103857 BFGS: 144 16:48:53 -252.302779 0.101324 BFGS: 145 16:48:54 -252.307623 0.099292 BFGS: 146 16:48:54 -252.311616 0.097517 BFGS: 147 16:48:55 -252.314985 0.095856 BFGS: 148 16:48:55 -252.317881 0.094194 BFGS: 149 16:48:56 -252.320456 0.092404 BFGS: 150 16:48:56 -252.322921 0.090290 BFGS: 151 16:48:57 -252.325655 0.087444 BFGS: 152 16:48:57 -252.328943 0.083641 BFGS: 153 16:48:57 -252.332413 0.079756 BFGS: 154 16:48:58 -252.336219 0.075699 BFGS: 155 16:48:58 -252.340194 0.071373 BFGS: 156 16:48:59 -252.344030 0.066650 BFGS: 157 16:48:59 -252.346813 0.062431 BFGS: 158 16:48:59 -252.348858 0.060507 BFGS: 159 16:49:00 -252.350526 0.059241 BFGS: 160 16:49:00 -252.352180 0.053926 BFGS: 161 16:49:01 -252.354423 0.063584 BFGS: 162 16:49:01 -252.357812 0.075258 BFGS: 163 16:49:01 -252.362551 0.078743 BFGS: 164 16:49:02 -252.367518 0.078642 BFGS: 165 16:49:02 -252.372153 0.093449 BFGS: 166 16:49:03 -252.376573 0.101767 BFGS: 167 16:49:03 -252.381017 0.105581 BFGS: 168 16:49:04 -252.385309 0.105999 BFGS: 169 16:49:04 -252.389502 0.104028 BFGS: 170 16:49:04 -252.393611 0.100288 BFGS: 171 16:49:05 -252.397624 0.095172 BFGS: 172 16:49:05 -252.401513 0.088944 BFGS: 173 16:49:06 -252.405240 0.081795 BFGS: 174 16:49:06 -252.408759 0.073871 BFGS: 175 16:49:07 -252.412021 0.065284 BFGS: 176 16:49:07 -252.414976 0.056127 BFGS: 177 16:49:07 -252.417571 0.046472 BFGS: 178 16:49:08 -252.419756 0.036375 BFGS: 179 16:49:08 -252.421477 0.028130 BFGS: 180 16:49:09 -252.422673 0.021105 BFGS: 181 16:49:09 -252.423269 0.011916 BFGS: 182 16:49:10 -252.423345 0.008596 BFGS: 183 16:49:10 -252.423419 0.007920 BFGS: 184 16:49:10 -252.423470 0.007558 BFGS: 185 16:49:11 -252.423488 0.007526 BFGS: 186 16:49:11 -252.423497 0.007548 BFGS: 187 16:49:12 -252.423505 0.007513 BFGS: 188 16:49:12 -252.423511 0.007395 BFGS: 189 16:49:13 -252.423515 0.007227 BFGS: 190 16:49:13 -252.423519 0.007005 BFGS: 191 16:49:14 -252.423527 0.006626 BFGS: 192 16:49:14 -252.423541 0.006025 BFGS: 193 16:49:14 -252.423563 0.005227 BFGS: 194 16:49:15 -252.423597 0.006764 BFGS: 195 16:49:15 -252.423649 0.009959 BFGS: 196 16:49:16 -252.423742 0.013383 BFGS: 197 16:49:16 -252.423915 0.016615 BFGS: 198 16:49:16 -252.424165 0.017823 BFGS: 199 16:49:17 -252.424466 0.016032 BFGS: 200 16:49:17 -252.424698 0.012940 BFGS: 201 16:49:18 -252.424875 0.011044 BFGS: 202 16:49:18 -252.424978 0.006685 BFGS: 203 16:49:18 -252.425013 0.003440 BFGS: 204 16:49:19 -252.425035 0.000882 BFGS: 205 16:49:19 -252.425038 0.000384 BFGS: 206 16:49:20 -252.425039 0.000134 BFGS: 207 16:49:20 -252.425039 0.000055 BFGS: 208 16:49:21 -252.425039 0.000019 BFGS: 209 16:49:21 -252.425039 0.000004 BFGS: 210 16:49:22 -252.425039 0.000001 BFGS: 211 16:49:22 -252.425039 0.000001 BFGS: 212 16:49:23 -252.425039 0.000000 BFGS: 213 16:49:23 -252.425039 0.000000 BFGS: 214 16:49:24 -252.425039 0.000000 BFGS: 215 16:49:24 -252.425039 0.000000 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