element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mP48_14_2e_7e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2932', '1.4710415', '1.3630916', '120.3273', '0.74878162', '0.56028122', '0.93024157', '0.78905034', '0.19636417', '0.87749163', '0.32749492', '0.29568261', '0.61727049', '0.89775431', '0.3947453', '0.85653076', '0.62685757', '0.14394125', '0.045783983', '0.78338086', '0.91660225', '0.15250399', '0.38982663', '0.5246336', '0.75656529', '0.35043132', '0.31765501', '0.89221361', '0.014095167', '0.10177492', '0.13380465', '0.37949977', '0.18322217', '0.9760074', '0.27800458', '0.39384823', '0.72723931', '0.8352624', '0.43174833', '0.68425245'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.88829848 0.56028122 0.81854005] [0.03406708 0.19636417 0.91155871] [0.09295394 0.29568261 0.71022443] [0.18469279 0.3947453 0.04122355] [0.5352896 0.14394125 0.58107359] [0.47837288 0.91660225 0.63087687] [0.87669605 0.5246336 0.63326134] [0.5660041 0.31765501 0.45821771] [0.74648587 0.10177492 0.88029052] [0.42748497 0.18322217 0.40349237] [0.82352596 0.39384823 0.55076527] [0.4667575 0.43174833 0.15100995]] spacegroup = 14 cell = [[8.8769, 0, 0], [0, 10.7286, 0], [-10.744820394465, 0, 7.0499770305077]] ========================================= Step Time Energy fmax BFGS: 0 13:25:51 -277.262137 7.1363 BFGS: 1 13:25:52 -277.911677 3.1944 BFGS: 2 13:25:52 -278.974993 2.5738 BFGS: 3 13:25:52 -277.034681 19.2952 BFGS: 4 13:25:53 -279.971473 3.8794 BFGS: 5 13:25:53 -277.467988 14.7075 BFGS: 6 13:25:53 -280.001457 1.8586 BFGS: 7 13:25:54 -280.320124 2.0810 BFGS: 8 13:25:54 -280.436641 3.7495 BFGS: 9 13:25:54 -280.568576 1.3134 BFGS: 10 13:25:55 -280.659592 0.8988 BFGS: 11 13:25:55 -280.739000 2.1403 BFGS: 12 13:25:56 -280.800009 0.5786 BFGS: 13 13:25:56 -280.857404 0.4256 BFGS: 14 13:25:57 -280.907979 0.9035 BFGS: 15 13:25:57 -280.949928 0.7471 BFGS: 16 13:25:58 -281.011803 0.5256 BFGS: 17 13:25:59 -281.069192 0.3678 BFGS: 18 13:25:59 -281.112303 0.3688 BFGS: 19 13:26:00 -281.176429 0.3564 BFGS: 20 13:26:00 -281.233447 0.5935 BFGS: 21 13:26:01 -281.286110 0.3603 BFGS: 22 13:26:01 -281.333457 0.3916 BFGS: 23 13:26:01 -281.368099 0.3833 BFGS: 24 13:26:02 -281.395547 0.4861 BFGS: 25 13:26:02 -281.421332 0.4782 BFGS: 26 13:26:03 -281.434544 0.1888 BFGS: 27 13:26:03 -281.452234 0.3919 BFGS: 28 13:26:03 -281.469925 0.4766 BFGS: 29 13:26:04 -281.483817 0.7239 BFGS: 30 13:26:04 -281.511164 0.3633 BFGS: 31 13:26:05 -281.529124 0.5937 BFGS: 32 13:26:05 -281.558971 0.6050 BFGS: 33 13:26:05 -281.584104 0.4076 BFGS: 34 13:26:06 -281.605998 0.3572 BFGS: 35 13:26:06 -281.620592 0.2147 BFGS: 36 13:26:07 -281.630009 0.2766 BFGS: 37 13:26:07 -281.639310 0.2058 BFGS: 38 13:26:07 -281.652173 0.2232 BFGS: 39 13:26:08 -281.661536 0.1712 BFGS: 40 13:26:08 -281.666005 0.1343 BFGS: 41 13:26:09 -281.671118 0.1177 BFGS: 42 13:26:09 -281.677939 0.1882 BFGS: 43 13:26:10 -281.685969 0.2308 BFGS: 44 13:26:10 -281.694140 0.1898 BFGS: 45 13:26:11 -281.701873 0.2673 BFGS: 46 13:26:12 -281.713175 0.2006 BFGS: 47 13:26:12 -281.721213 0.1418 BFGS: 48 13:26:12 -281.728671 0.2020 BFGS: 49 13:26:13 -281.734498 0.2150 BFGS: 50 13:26:13 -281.741080 0.1545 BFGS: 51 13:26:14 -281.744993 0.1199 BFGS: 52 13:26:15 -281.750197 0.1199 BFGS: 53 13:26:16 -281.753555 0.3214 BFGS: 54 13:26:16 -281.759725 0.1616 BFGS: 55 13:26:17 -281.767298 0.2036 BFGS: 56 13:26:17 -281.771244 0.2469 BFGS: 57 13:26:18 -281.774077 0.1221 BFGS: 58 13:26:19 -281.777675 0.2316 BFGS: 59 13:26:19 -281.780429 0.2810 BFGS: 60 13:26:20 -281.783280 0.2039 BFGS: 61 13:26:20 -281.785408 0.0850 BFGS: 62 13:26:21 -281.786901 0.0816 BFGS: 63 13:26:21 -281.789132 0.1562 BFGS: 64 13:26:22 -281.791495 0.1812 BFGS: 65 13:26:22 -281.794201 0.1170 BFGS: 66 13:26:23 -281.797039 0.0891 BFGS: 67 13:26:24 -281.799343 0.1065 BFGS: 68 13:26:24 -281.803971 0.2317 BFGS: 69 13:26:24 -281.808967 0.2373 BFGS: 70 13:26:25 -281.814316 0.2361 BFGS: 71 13:26:26 -281.818638 0.1407 BFGS: 72 13:26:26 -281.822341 0.1196 BFGS: 73 13:26:27 -281.825590 0.0761 BFGS: 74 13:26:27 -281.829099 0.0830 BFGS: 75 13:26:28 -281.832525 0.0896 BFGS: 76 13:26:29 -281.835965 0.1093 BFGS: 77 13:26:29 -281.839322 0.1425 BFGS: 78 13:26:30 -281.842719 0.1505 BFGS: 79 13:26:31 -281.846020 0.1606 BFGS: 80 13:26:31 -281.849260 0.1431 BFGS: 81 13:26:32 -281.853487 0.1027 BFGS: 82 13:26:32 -281.856811 0.1028 BFGS: 83 13:26:33 -281.860118 0.0963 BFGS: 84 13:26:33 -281.863407 0.1016 BFGS: 85 13:26:34 -281.866804 0.1044 BFGS: 86 13:26:35 -281.870167 0.1044 BFGS: 87 13:26:35 -281.873529 0.1021 BFGS: 88 13:26:36 -281.877033 0.0982 BFGS: 89 13:26:37 -281.880180 0.0898 BFGS: 90 13:26:37 -281.883519 0.1067 BFGS: 91 13:26:38 -281.886354 0.0740 BFGS: 92 13:26:38 -281.889639 0.1644 BFGS: 93 13:26:39 -281.891993 0.0705 BFGS: 94 13:26:40 -281.895332 0.2102 BFGS: 95 13:26:40 -281.897057 0.0645 BFGS: 96 13:26:41 -281.900465 0.1295 BFGS: 97 13:26:41 -281.902515 0.1514 BFGS: 98 13:26:42 -281.903568 0.0877 BFGS: 99 13:26:43 -281.904563 0.0546 BFGS: 100 13:26:43 -281.905286 0.1025 BFGS: 101 13:26:44 -281.905843 0.1021 BFGS: 102 13:26:45 -281.906441 0.0724 BFGS: 103 13:26:45 -281.907163 0.0424 BFGS: 104 13:26:46 -281.907066 0.0742 BFGS: 105 13:26:46 -281.908593 0.0582 BFGS: 106 13:26:47 -281.910619 0.0413 BFGS: 107 13:26:47 -281.911211 0.0290 BFGS: 108 13:26:48 -281.911891 0.0218 BFGS: 109 13:26:49 -281.912930 0.0257 BFGS: 110 13:26:49 -281.913123 0.0227 BFGS: 111 13:26:50 -281.913142 0.0353 BFGS: 112 13:26:51 -281.913136 0.0556 BFGS: 113 13:26:51 -281.913165 0.0641 BFGS: 114 13:26:52 -281.913289 0.0513 BFGS: 115 13:26:52 -281.913505 0.0339 BFGS: 116 13:26:53 -281.913750 0.0362 BFGS: 117 13:26:53 -281.913978 0.0388 BFGS: 118 13:26:53 -281.914121 0.0276 BFGS: 119 13:26:54 -281.914163 0.0178 BFGS: 120 13:26:54 -281.914150 0.0125 BFGS: 121 13:26:55 -281.914116 0.0127 BFGS: 122 13:26:55 -281.914089 0.0139 BFGS: 123 13:26:56 -281.914094 0.0128 BFGS: 124 13:26:57 -281.914130 0.0143 BFGS: 125 13:26:57 -281.914185 0.0114 BFGS: 126 13:26:58 -281.914255 0.0099 BFGS: 127 13:26:58 -281.914325 0.0190 BFGS: 128 13:26:59 -281.914392 0.0313 BFGS: 129 13:26:59 -281.914450 0.0361 BFGS: 130 13:27:00 -281.914494 0.0265 BFGS: 131 13:27:00 -281.914520 0.0094 BFGS: 132 13:27:01 -281.914539 0.0121 BFGS: 133 13:27:01 -281.914563 0.0230 BFGS: 134 13:27:02 -281.914606 0.0339 BFGS: 135 13:27:02 -281.914683 0.0414 BFGS: 136 13:27:02 -281.914805 0.0409 BFGS: 137 13:27:03 -281.914952 0.0323 BFGS: 138 13:27:03 -281.915076 0.0174 BFGS: 139 13:27:04 -281.915125 0.0357 BFGS: 140 13:27:04 -281.915084 0.0380 BFGS: 141 13:27:05 -281.915003 0.0229 BFGS: 142 13:27:05 -281.914935 0.0073 BFGS: 143 13:27:06 -281.914882 0.0089 BFGS: 144 13:27:06 -281.914823 0.0189 BFGS: 145 13:27:06 -281.914773 0.0243 BFGS: 146 13:27:07 -281.914766 0.0196 BFGS: 147 13:27:07 -281.914808 0.0085 BFGS: 148 13:27:08 -281.914863 0.0035 BFGS: 149 13:27:09 -281.914913 0.0077 BFGS: 150 13:27:10 -281.914955 0.0092 BFGS: 151 13:27:10 -281.914975 0.0089 BFGS: 152 13:27:11 -281.914959 0.0070 BFGS: 153 13:27:11 -281.914923 0.0042 BFGS: 154 13:27:12 -281.914899 0.0026 BFGS: 155 13:27:13 -281.914895 0.0023 BFGS: 156 13:27:13 -281.914910 0.0024 BFGS: 157 13:27:14 -281.914938 0.0024 BFGS: 158 13:27:14 -281.914960 0.0018 BFGS: 159 13:27:15 -281.914971 0.0018 BFGS: 160 13:27:16 -281.914978 0.0019 BFGS: 161 13:27:16 -281.914986 0.0045 BFGS: 162 13:27:17 -281.914997 0.0085 BFGS: 163 13:27:18 -281.915014 0.0132 BFGS: 164 13:27:18 -281.915038 0.0156 BFGS: 165 13:27:19 -281.915060 0.0114 BFGS: 166 13:27:19 -281.915069 0.0039 BFGS: 167 13:27:20 -281.915069 0.0005 BFGS: 168 13:27:20 -281.915069 0.0001 BFGS: 169 13:27:20 -281.915070 0.0000 BFGS: 170 13:27:21 -281.915070 0.0000 BFGS: 171 13:27:21 -281.915070 0.0000 BFGS: 172 13:27:22 -281.915070 0.0000 BFGS: 173 13:27:23 -281.915070 0.0000 BFGS: 174 13:27:23 -281.915070 0.0000 BFGS: 175 13:27:23 -281.915070 0.0000 BFGS: 176 13:27:24 -281.915070 0.0000 BFGS: 177 13:27:24 -281.915070 0.0000 BFGS: 178 13:27:25 -281.915070 0.0000 BFGS: 179 13:27:25 -281.915070 0.0000 BFGS: 180 13:27:25 -281.915070 0.0000 BFGS: 181 13:27:26 -281.915070 0.0000 Minimization converged after 181 steps. Maximum force component: 4.0226379978257635e-09 eV/Angstrom Maximum stress component: 4.9773403523288634e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', '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'] basis = [[0.90455776 0.53716961 0.79405754] [0.09544224 0.03716961 0.70594246] [0.09544224 0.46283039 0.20594246] [0.90455776 0.96283039 0.29405754] [0.14365846 0.1834312 0.97934863] [0.85634154 0.6834312 0.52065137] [0.85634154 0.8165688 0.02065137] [0.14365846 0.3165688 0.47934863] [0.07540283 0.29387776 0.71948062] [0.92459717 0.79387776 0.78051938] [0.92459717 0.70612224 0.28051938] [0.07540283 0.20612224 0.21948062] [0.20597587 0.40139855 0.01099288] [0.79402413 0.90139855 0.48900712] [0.79402413 0.59860145 0.98900712] [0.20597587 0.09860145 0.51099288] [0.57943441 0.13271316 0.58789308] [0.42056559 0.63271316 0.91210692] [0.42056559 0.86728684 0.41210692] [0.57943441 0.36728684 0.08789308] [0.57185638 0.92063195 0.69140766] [0.42814362 0.42063195 0.80859234] [0.42814362 0.07936805 0.30859234] [0.57185638 0.57936805 0.19140766] [0.80755134 0.51116837 0.56634174] [0.19244866 0.01116837 0.93365826] [0.19244866 0.48883163 0.43365826] [0.80755134 0.98883163 0.06634174] [0.52112522 0.31275344 0.42046005] [0.47887478 0.81275344 0.07953995] [0.47887478 0.68724656 0.57953995] [0.52112522 0.18724656 0.92046005] [0.73583098 0.14123965 0.86792294] [0.26416902 0.64123965 0.63207706] [0.26416902 0.85876035 0.13207706] [0.73583098 0.35876035 0.36792294] [0.39987816 0.1778397 0.38408362] [0.60012184 0.6778397 0.11591638] [0.60012184 0.8221603 0.61591638] [0.39987816 0.3221603 0.88408362] [0.78867813 0.36756078 0.51995101] [0.21132187 0.86756078 0.98004899] [0.21132187 0.63243922 0.48004899] [0.78867813 0.13243922 0.01995101] [0.52063799 0.42860883 0.16219038] [0.47936201 0.92860883 0.33780962] [0.47936201 0.57139117 0.83780962] [0.52063799 0.07139117 0.66219038]] cellpar = Cell([[9.238986764374344, -1.3824051701638794e-18, -0.11850587233590155], [-1.7162213667154788e-18, 10.603727830817734, 1.856527477756531e-18], [-11.277731131038854, 2.9412896896509443e-18, 6.965506734796705]]) forces = [[ 2.28692133e-10 -2.69959527e-11 2.39142051e-10] [-2.28692133e-10 -2.69959527e-11 -2.39142051e-10] [-2.28692133e-10 2.69959527e-11 -2.39142051e-10] [ 2.28692133e-10 2.69959527e-11 2.39142051e-10] [-5.22901535e-11 -7.28205612e-11 5.05676877e-11] [ 5.22901535e-11 -7.28205612e-11 -5.05676877e-11] [ 5.22901535e-11 7.28205612e-11 -5.05676877e-11] [-5.22901535e-11 7.28205612e-11 5.05676877e-11] [ 1.94192915e-10 -8.99627676e-11 -7.61720514e-11] [-1.94192915e-10 -8.99627676e-11 7.61720514e-11] [-1.94192915e-10 8.99627676e-11 7.61720514e-11] [ 1.94192915e-10 8.99627676e-11 -7.61720514e-11] [-1.32932348e-10 -2.14304613e-11 5.03900622e-10] [ 1.32932348e-10 -2.14304613e-11 -5.03900622e-10] [ 1.32932348e-10 2.14304613e-11 -5.03900622e-10] [-1.32932348e-10 2.14304613e-11 5.03900622e-10] [ 8.73771938e-10 5.50648156e-10 3.93328485e-11] [-8.73771938e-10 5.50648156e-10 -3.93328485e-11] [-8.73771938e-10 -5.50648156e-10 -3.93328485e-11] [ 8.73771938e-10 -5.50648156e-10 3.93328485e-11] [-4.18482050e-10 1.72493958e-10 -2.54897152e-10] [ 4.18482050e-10 1.72493958e-10 2.54897152e-10] [ 4.18482050e-10 -1.72493958e-10 2.54897152e-10] [-4.18482050e-10 -1.72493958e-10 -2.54897152e-10] [-2.35160806e-10 3.11716690e-10 -1.41530248e-10] [ 2.35160806e-10 3.11716690e-10 1.41530248e-10] [ 2.35160806e-10 -3.11716690e-10 1.41530248e-10] [-2.35160806e-10 -3.11716690e-10 -1.41530248e-10] [ 3.30685596e-10 4.14982107e-10 3.63757082e-11] [-3.30685596e-10 4.14982107e-10 -3.63757082e-11] [-3.30685596e-10 -4.14982107e-10 -3.63757082e-11] [ 3.30685596e-10 -4.14982107e-10 3.63757082e-11] [-9.63059475e-10 3.15250822e-10 6.34037116e-10] [ 9.63059475e-10 3.15250822e-10 -6.34037116e-10] [ 9.63059475e-10 -3.15250822e-10 -6.34037116e-10] [-9.63059475e-10 -3.15250822e-10 6.34037116e-10] [-3.12732899e-09 4.70996294e-10 -2.94905624e-09] [ 3.12732899e-09 4.70996294e-10 2.94905624e-09] [ 3.12732899e-09 -4.70996294e-10 2.94905624e-09] [-3.12732899e-09 -4.70996294e-10 -2.94905624e-09] [ 4.02263800e-09 1.30653699e-10 5.65305099e-10] [-4.02263800e-09 1.30653699e-10 -5.65305099e-10] [-4.02263800e-09 -1.30653699e-10 -5.65305099e-10] [ 4.02263800e-09 -1.30653699e-10 5.65305099e-10] [-2.83378252e-09 -1.32002101e-09 1.87312606e-09] [ 2.83378252e-09 -1.32002101e-09 -1.87312606e-09] [ 2.83378252e-09 1.32002101e-09 -1.87312606e-09] [-2.83378252e-09 1.32002101e-09 1.87312606e-09]] stress = [ 4.03695915e-12 -3.90076490e-11 4.97734035e-11 3.63537454e-30 1.17091674e-12 5.94763067e-30] energy per atom = -5.792166437282369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0