element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 16:43:07 -312.586519 6.4984 BFGS: 1 16:43:08 -312.137784 6.6169 BFGS: 2 16:43:09 -312.921240 3.0426 BFGS: 3 16:43:10 -313.444048 1.5429 BFGS: 4 16:43:12 -313.551610 1.2627 BFGS: 5 16:43:13 -313.636800 0.5307 BFGS: 6 16:43:14 -313.700354 0.2975 BFGS: 7 16:43:15 -313.731846 0.2986 BFGS: 8 16:43:16 -313.745378 0.1723 BFGS: 9 16:43:17 -313.770282 0.2619 BFGS: 10 16:43:18 -313.792890 0.3259 BFGS: 11 16:43:19 -313.818993 0.3282 BFGS: 12 16:43:21 -313.832964 0.2193 BFGS: 13 16:43:22 -313.845508 0.1818 BFGS: 14 16:43:24 -313.856424 0.2026 BFGS: 15 16:43:25 -313.870740 0.2143 BFGS: 16 16:43:26 -313.884136 0.1408 BFGS: 17 16:43:27 -313.893585 0.1634 BFGS: 18 16:43:28 -313.898093 0.1377 BFGS: 19 16:43:29 -313.904449 0.1425 BFGS: 20 16:43:30 -313.909325 0.1519 BFGS: 21 16:43:31 -313.920278 0.1745 BFGS: 22 16:43:31 -313.933516 0.3401 BFGS: 23 16:43:32 -313.946654 0.2473 BFGS: 24 16:43:33 -313.960122 0.2562 BFGS: 25 16:43:35 -313.973530 0.2101 BFGS: 26 16:43:36 -313.986966 0.2248 BFGS: 27 16:43:37 -314.000434 0.2348 BFGS: 28 16:43:39 -314.013875 0.2394 BFGS: 29 16:43:40 -314.026503 0.2367 BFGS: 30 16:43:41 -314.040036 0.2227 BFGS: 31 16:43:42 -314.052942 0.2070 BFGS: 32 16:43:44 -314.065096 0.1858 BFGS: 33 16:43:45 -314.076615 0.1953 BFGS: 34 16:43:46 -314.088465 0.1577 BFGS: 35 16:43:48 -314.098231 0.1493 BFGS: 36 16:43:49 -314.107303 0.1196 BFGS: 37 16:43:51 -314.113915 0.0915 BFGS: 38 16:43:53 -314.118602 0.0870 BFGS: 39 16:43:55 -314.121855 0.1112 BFGS: 40 16:43:56 -314.125507 0.0767 BFGS: 41 16:43:56 -314.128822 0.0713 BFGS: 42 16:43:59 -314.132063 0.0863 BFGS: 43 16:44:01 -314.135485 0.1101 BFGS: 44 16:44:03 -314.139430 0.0948 BFGS: 45 16:44:04 -314.143719 0.1115 BFGS: 46 16:44:04 -314.148786 0.1133 BFGS: 47 16:44:06 -314.152871 0.0910 BFGS: 48 16:44:07 -314.155682 0.0698 BFGS: 49 16:44:08 -314.157495 0.0610 BFGS: 50 16:44:10 -314.158896 0.0650 BFGS: 51 16:44:11 -314.160279 0.0694 BFGS: 52 16:44:13 -314.161694 0.0720 BFGS: 53 16:44:14 -314.162626 0.0679 BFGS: 54 16:44:15 -314.163155 0.0622 BFGS: 55 16:44:17 -314.163478 0.0565 BFGS: 56 16:44:18 -314.163910 0.0503 BFGS: 57 16:44:19 -314.164582 0.0454 BFGS: 58 16:44:20 -314.165518 0.0445 BFGS: 59 16:44:21 -314.166493 0.0456 BFGS: 60 16:44:22 -314.167538 0.0499 BFGS: 61 16:44:23 -314.168855 0.0662 BFGS: 62 16:44:24 -314.170551 0.0728 BFGS: 63 16:44:26 -314.171199 0.0549 BFGS: 64 16:44:28 -314.172276 0.0869 BFGS: 65 16:44:29 -314.172765 0.0471 BFGS: 66 16:44:30 -314.173618 0.1079 BFGS: 67 16:44:32 -314.174964 0.0626 BFGS: 68 16:44:34 -314.176994 0.0421 BFGS: 69 16:44:35 -314.178514 0.1354 BFGS: 70 16:44:36 -314.179953 0.2095 BFGS: 71 16:44:37 -314.181433 0.2594 BFGS: 72 16:44:38 -314.182995 0.2857 BFGS: 73 16:44:40 -314.184699 0.2876 BFGS: 74 16:44:42 -314.186631 0.2622 BFGS: 75 16:44:44 -314.188908 0.2005 BFGS: 76 16:44:45 -314.191430 0.0767 BFGS: 77 16:44:46 -314.192658 0.0527 BFGS: 78 16:44:47 -314.193789 0.1124 BFGS: 79 16:44:48 -314.194142 0.1170 BFGS: 80 16:44:49 -314.196136 0.0865 BFGS: 81 16:44:51 -314.198402 0.0580 BFGS: 82 16:44:51 -314.201380 0.0411 BFGS: 83 16:44:53 -314.203050 0.0404 BFGS: 84 16:44:53 -314.203774 0.0424 BFGS: 85 16:44:54 -314.204265 0.0399 BFGS: 86 16:44:55 -314.204820 0.0379 BFGS: 87 16:44:56 -314.205280 0.0447 BFGS: 88 16:44:58 -314.205572 0.0383 BFGS: 89 16:45:00 -314.205801 0.0299 BFGS: 90 16:45:01 -314.206094 0.0208 BFGS: 91 16:45:02 -314.206422 0.0194 BFGS: 92 16:45:03 -314.206603 0.0138 BFGS: 93 16:45:05 -314.206635 0.0142 BFGS: 94 16:45:06 -314.206636 0.0144 BFGS: 95 16:45:06 -314.206643 0.0146 BFGS: 96 16:45:07 -314.206681 0.0177 BFGS: 97 16:45:08 -314.206777 0.0200 BFGS: 98 16:45:10 -314.206931 0.0154 BFGS: 99 16:45:11 -314.207095 0.0126 BFGS: 100 16:45:12 -314.207234 0.0108 BFGS: 101 16:45:13 -314.207379 0.0149 BFGS: 102 16:45:14 -314.207564 0.0177 BFGS: 103 16:45:16 -314.207708 0.0127 BFGS: 104 16:45:16 -314.207749 0.0114 BFGS: 105 16:45:19 -314.207731 0.0105 BFGS: 106 16:45:20 -314.207708 0.0096 BFGS: 107 16:45:21 -314.207680 0.0084 BFGS: 108 16:45:23 -314.207661 0.0086 BFGS: 109 16:45:24 -314.207658 0.0083 BFGS: 110 16:45:25 -314.207671 0.0065 BFGS: 111 16:45:25 -314.207684 0.0063 BFGS: 112 16:45:26 -314.207696 0.0065 BFGS: 113 16:45:26 -314.207701 0.0072 BFGS: 114 16:45:27 -314.207701 0.0087 BFGS: 115 16:45:28 -314.207698 0.0096 BFGS: 116 16:45:29 -314.207700 0.0099 BFGS: 117 16:45:30 -314.207709 0.0105 BFGS: 118 16:45:33 -314.207727 0.0115 BFGS: 119 16:45:34 -314.207743 0.0129 BFGS: 120 16:45:36 -314.207756 0.0109 BFGS: 121 16:45:37 -314.207764 0.0093 BFGS: 122 16:45:39 -314.207779 0.0077 BFGS: 123 16:45:42 -314.207807 0.0071 BFGS: 124 16:45:44 -314.207855 0.0057 BFGS: 125 16:45:47 -314.207911 0.0050 BFGS: 126 16:45:49 -314.207972 0.0044 BFGS: 127 16:45:50 -314.208021 0.0046 BFGS: 128 16:45:51 -314.208050 0.0046 BFGS: 129 16:45:52 -314.208066 0.0029 BFGS: 130 16:45:53 -314.208063 0.0027 BFGS: 131 16:45:54 -314.208049 0.0027 BFGS: 132 16:45:56 -314.208032 0.0027 BFGS: 133 16:45:57 -314.208159 0.0369 BFGS: 134 16:45:59 -314.215181 0.1765 BFGS: 135 16:46:00 -314.201966 2.5437 BFGS: 136 16:46:04 -314.216960 0.2341 BFGS: 137 16:46:06 -314.219344 0.2801 BFGS: 138 16:46:08 -314.201073 2.8046 BFGS: 139 16:46:08 -314.222150 0.3237 BFGS: 140 16:46:09 -314.225310 0.3576 BFGS: 141 16:46:10 -313.845813 12.4920 BFGS: 142 16:46:10 -314.226866 0.3658 BFGS: 143 16:46:11 -314.228398 0.3659 BFGS: 144 16:46:12 -313.198703 11.5622 BFGS: 145 16:46:12 -314.220618 1.7836 BFGS: 146 16:46:13 -314.232628 0.8454 BFGS: 147 16:46:15 -314.236623 0.3465 BFGS: 148 16:46:16 -314.237471 0.1436 BFGS: 149 16:46:17 -314.237650 0.0397 BFGS: 150 16:46:18 -314.237684 0.0290 BFGS: 151 16:46:19 -314.237721 0.0632 BFGS: 152 16:46:21 -314.237838 0.0646 BFGS: 153 16:46:22 -314.238042 0.0310 BFGS: 154 16:46:23 -314.238220 0.0093 BFGS: 155 16:46:25 -314.238329 0.0090 BFGS: 156 16:46:25 -314.238412 0.0087 BFGS: 157 16:46:26 -314.238505 0.0096 BFGS: 158 16:46:27 -314.238597 0.0143 BFGS: 159 16:46:29 -314.238632 0.0135 BFGS: 160 16:46:29 -314.238609 0.0073 BFGS: 161 16:46:30 -314.238590 0.0066 BFGS: 162 16:46:31 -314.238581 0.0093 BFGS: 163 16:46:32 -314.238575 0.0167 BFGS: 164 16:46:34 -314.238582 0.0260 BFGS: 165 16:46:35 -314.238618 0.0350 BFGS: 166 16:46:37 -314.238686 0.0333 BFGS: 167 16:46:39 -314.238753 0.0173 BFGS: 168 16:46:41 -314.238782 0.0037 BFGS: 169 16:46:42 -314.238787 0.0003 BFGS: 170 16:46:44 -314.238785 0.0002 BFGS: 171 16:46:44 -314.238784 0.0001 BFGS: 172 16:46:45 -314.238784 0.0000 BFGS: 173 16:46:45 -314.238784 0.0000 BFGS: 174 16:46:46 -314.238784 0.0000 BFGS: 175 16:46:47 -314.238784 0.0000 BFGS: 176 16:46:48 -314.238784 0.0000 BFGS: 177 16:46:48 -314.238784 0.0000 BFGS: 178 16:46:49 -314.238784 0.0000 Minimization converged after 178 steps. Maximum force component: 3.4769538119514397e-09 eV/Angstrom Maximum stress component: 4.571156122162363e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.77605037e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.81311596e-35 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.83605278e-01 7.81879702e-01 8.12122722e-01] [7.16394722e-01 2.81879702e-01 6.87877278e-01] [7.16394722e-01 2.18120298e-01 1.87877278e-01] [2.83605278e-01 7.18120298e-01 3.12122722e-01] [1.90694977e-01 8.91724132e-01 5.38845107e-01] [8.09305023e-01 3.91724132e-01 9.61154893e-01] [8.09305023e-01 1.08275868e-01 4.61154893e-01] [1.90694977e-01 6.08275868e-01 3.88451073e-02] [7.53924704e-01 6.76493545e-01 5.08006976e-01] [2.46075296e-01 1.76493545e-01 9.91993024e-01] [2.46075296e-01 3.23506455e-01 4.91993024e-01] [7.53924704e-01 8.23506455e-01 8.00697624e-03] [1.41521348e-02 2.70975458e-01 1.67916276e-01] [9.85847865e-01 7.70975458e-01 3.32083724e-01] [9.85847865e-01 7.29024542e-01 8.32083724e-01] [1.41521348e-02 2.29024542e-01 6.67916276e-01] [4.89540856e-01 8.05039111e-01 5.99143856e-01] [5.10459144e-01 3.05039111e-01 9.00856144e-01] [5.10459144e-01 1.94960889e-01 4.00856144e-01] [4.89540856e-01 6.94960889e-01 9.91438561e-02] [3.72488111e-01 6.66277597e-02 7.34250247e-01] [6.27511889e-01 5.66627760e-01 7.65749753e-01] [6.27511889e-01 9.33372240e-01 2.65749753e-01] [3.72488111e-01 4.33372240e-01 2.34250247e-01] [8.20518100e-01 5.09177611e-01 2.52018432e-01] [1.79481900e-01 9.17761113e-03 2.47981568e-01] [1.79481900e-01 4.90822389e-01 7.47981568e-01] [8.20518100e-01 9.90822389e-01 7.52018432e-01] [8.44058569e-01 3.50488080e-01 1.42297481e-01] [1.55941431e-01 8.50488080e-01 3.57702519e-01] [1.55941431e-01 6.49511920e-01 8.57702519e-01] [8.44058569e-01 1.49511920e-01 6.42297481e-01] [3.32823107e-01 8.86482829e-01 6.64445281e-01] [6.67176893e-01 3.86482829e-01 8.35554719e-01] [6.67176893e-01 1.13517171e-01 3.35554719e-01] [3.32823107e-01 6.13517171e-01 1.64445281e-01] [4.07807726e-01 1.39587866e-01 9.06297321e-01] [5.92192274e-01 6.39587866e-01 5.93702679e-01] [5.92192274e-01 8.60412134e-01 9.37026785e-02] [4.07807726e-01 3.60412134e-01 4.06297321e-01] [8.90281168e-01 6.15276332e-01 3.95547797e-01] [1.09718832e-01 1.15276332e-01 1.04452203e-01] [1.09718832e-01 3.84723668e-01 6.04452203e-01] [8.90281168e-01 8.84723668e-01 8.95547797e-01]] cellpar = Cell([[8.570471779443551, 9.413575311957888e-19, -0.04544573638741628], [8.795407456779121e-19, 8.139285345082438, 1.8296746558289937e-18], [-0.08123590047614038, 2.021604717699014e-18, 8.582170769063413]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.21314668e-09 -2.10939843e-09 2.44388640e-09] [ 2.21314668e-09 -2.10939843e-09 -2.44388640e-09] [ 2.21314668e-09 2.10939843e-09 -2.44388640e-09] [-2.21314668e-09 2.10939843e-09 2.44388640e-09] [-8.66037419e-10 9.65372719e-11 -1.52118413e-09] [ 8.66037419e-10 9.65372719e-11 1.52118413e-09] [ 8.66037419e-10 -9.65372719e-11 1.52118413e-09] [-8.66037419e-10 -9.65372719e-11 -1.52118413e-09] [ 2.31816351e-10 1.26139100e-10 -3.23504675e-10] [-2.31816351e-10 1.26139100e-10 3.23504675e-10] [-2.31816351e-10 -1.26139100e-10 3.23504675e-10] [ 2.31816351e-10 -1.26139100e-10 -3.23504675e-10] [-3.31035078e-09 1.87524684e-09 -4.97469676e-10] [ 3.31035078e-09 1.87524684e-09 4.97469676e-10] [ 3.31035078e-09 -1.87524684e-09 4.97469676e-10] [-3.31035078e-09 -1.87524684e-09 -4.97469676e-10] [-5.93328412e-10 9.79235060e-10 1.96228128e-10] [ 5.93328412e-10 9.79235060e-10 -1.96228128e-10] [ 5.93328412e-10 -9.79235060e-10 -1.96228128e-10] [-5.93328412e-10 -9.79235060e-10 1.96228128e-10] [-3.18163844e-11 1.14006489e-09 6.57969008e-10] [ 3.18163844e-11 1.14006489e-09 -6.57969008e-10] [ 3.18163844e-11 -1.14006489e-09 -6.57969008e-10] [-3.18163844e-11 -1.14006489e-09 6.57969008e-10] [ 2.48605464e-10 7.30499869e-11 5.17826293e-10] [-2.48605464e-10 7.30499869e-11 -5.17826293e-10] [-2.48605464e-10 -7.30499869e-11 -5.17826293e-10] [ 2.48605464e-10 -7.30499869e-11 5.17826293e-10] [ 6.86515170e-10 5.34920581e-10 -1.30320051e-09] [-6.86515170e-10 5.34920581e-10 1.30320051e-09] [-6.86515170e-10 -5.34920581e-10 1.30320051e-09] [ 6.86515170e-10 -5.34920581e-10 -1.30320051e-09] [ 3.39967079e-09 4.34087801e-10 -3.47695381e-09] [-3.39967079e-09 4.34087801e-10 3.47695381e-09] [-3.39967079e-09 -4.34087801e-10 3.47695381e-09] [ 3.39967079e-09 -4.34087801e-10 -3.47695381e-09] [ 7.81641919e-10 -2.46411649e-09 9.67205320e-10] [-7.81641919e-10 -2.46411649e-09 -9.67205320e-10] [-7.81641919e-10 2.46411649e-09 -9.67205320e-10] [ 7.81641919e-10 2.46411649e-09 9.67205320e-10] [-2.79885490e-09 -2.04563439e-09 -6.09149904e-11] [ 2.79885490e-09 -2.04563439e-09 6.09149904e-11] [ 2.79885490e-09 2.04563439e-09 6.09149904e-11] [-2.79885490e-09 2.04563439e-09 -6.09149904e-11]] stress = [ 4.50037872e-11 5.53723049e-12 4.57115612e-11 -3.55402778e-30 3.33719721e-11 -4.28727196e-30] energy per atom = -6.450634706763281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.