element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 10:58:39 -167.221064 29.8258 BFGS: 1 10:58:39 -178.199837 29.9116 BFGS: 2 10:58:39 -179.991688 9.1107 BFGS: 3 10:58:39 -184.640095 8.9438 BFGS: 4 10:58:39 -189.022200 9.5990 BFGS: 5 10:58:39 -192.907167 11.4994 BFGS: 6 10:58:40 -196.730049 7.3122 BFGS: 7 10:58:40 -199.132943 6.5648 BFGS: 8 10:58:40 -201.346562 6.3837 BFGS: 9 10:58:40 -203.554524 6.9977 BFGS: 10 10:58:40 -205.056441 4.0891 BFGS: 11 10:58:40 -206.081866 5.3806 BFGS: 12 10:58:40 -205.558025 31.4541 BFGS: 13 10:58:40 -205.711451 7.7667 BFGS: 14 10:58:40 -206.875309 3.9223 BFGS: 15 10:58:40 -207.208907 3.3964 BFGS: 16 10:58:40 -206.865599 5.7504 BFGS: 17 10:58:40 -207.372409 7.7840 BFGS: 18 10:58:40 -206.756364 4.8977 BFGS: 19 10:58:40 -207.368926 3.1464 BFGS: 20 10:58:41 -206.895010 15.4214 BFGS: 21 10:58:41 -207.820835 2.1862 BFGS: 22 10:58:41 -207.897546 5.9369 BFGS: 23 10:58:41 -208.014611 0.7399 BFGS: 24 10:58:41 -208.081962 2.0016 BFGS: 25 10:58:42 -208.168071 2.3278 BFGS: 26 10:58:42 -208.233006 2.0057 BFGS: 27 10:58:42 -208.283459 1.2716 BFGS: 28 10:58:43 -208.319160 0.4935 BFGS: 29 10:58:43 -208.345965 0.7474 BFGS: 30 10:58:44 -208.366206 0.7944 BFGS: 31 10:58:44 -208.385435 0.7402 BFGS: 32 10:58:44 -208.398032 0.2839 BFGS: 33 10:58:45 -208.406565 0.2285 BFGS: 34 10:58:45 -208.414274 0.3233 BFGS: 35 10:58:45 -208.421183 0.2840 BFGS: 36 10:58:46 -208.426769 0.1747 BFGS: 37 10:58:46 -208.429981 0.1799 BFGS: 38 10:58:46 -208.433079 0.2178 BFGS: 39 10:58:47 -208.436274 0.2742 BFGS: 40 10:58:47 -208.439141 0.1838 BFGS: 41 10:58:47 -208.441894 0.1592 BFGS: 42 10:58:48 -208.444234 0.1954 BFGS: 43 10:58:48 -208.447445 0.2421 BFGS: 44 10:58:49 -208.449687 0.2660 BFGS: 45 10:58:49 -208.454034 0.1586 BFGS: 46 10:58:49 -208.455380 0.1376 BFGS: 47 10:58:50 -208.459134 0.1924 BFGS: 48 10:58:50 -208.461784 0.1679 BFGS: 49 10:58:50 -208.464045 0.1375 BFGS: 50 10:58:51 -208.466047 0.1120 BFGS: 51 10:58:51 -208.468213 0.1709 BFGS: 52 10:58:51 -208.470204 0.1825 BFGS: 53 10:58:52 -208.471645 0.1073 BFGS: 54 10:58:52 -208.472573 0.0991 BFGS: 55 10:58:53 -208.473306 0.0931 BFGS: 56 10:58:53 -208.473923 0.1025 BFGS: 57 10:58:54 -208.474304 0.0635 BFGS: 58 10:58:54 -208.474496 0.0263 BFGS: 59 10:58:54 -208.474637 0.0361 BFGS: 60 10:58:55 -208.474800 0.0587 BFGS: 61 10:58:55 -208.474986 0.0532 BFGS: 62 10:58:56 -208.475176 0.0342 BFGS: 63 10:58:56 -208.475365 0.0391 BFGS: 64 10:58:57 -208.475324 0.0563 BFGS: 65 10:58:57 -208.475501 0.0626 BFGS: 66 10:58:57 -208.475657 0.0579 BFGS: 67 10:58:58 -208.475800 0.0449 BFGS: 68 10:58:58 -208.475955 0.0419 BFGS: 69 10:58:58 -208.476142 0.0539 BFGS: 70 10:58:59 -208.476366 0.0610 BFGS: 71 10:58:59 -208.476611 0.0561 BFGS: 72 10:59:00 -208.476853 0.0534 BFGS: 73 10:59:00 -208.477079 0.0527 BFGS: 74 10:59:00 -208.477292 0.0469 BFGS: 75 10:59:01 -208.477493 0.0373 BFGS: 76 10:59:01 -208.477678 0.0371 BFGS: 77 10:59:02 -208.477845 0.0404 BFGS: 78 10:59:02 -208.477997 0.0438 BFGS: 79 10:59:03 -208.478146 0.0337 BFGS: 80 10:59:03 -208.478307 0.0464 BFGS: 81 10:59:03 -208.478484 0.0542 BFGS: 82 10:59:03 -208.478666 0.0395 BFGS: 83 10:59:04 -208.478841 0.0487 BFGS: 84 10:59:04 -208.479022 0.0473 BFGS: 85 10:59:05 -208.479255 0.0526 BFGS: 86 10:59:05 -208.479618 0.0617 BFGS: 87 10:59:06 -208.479819 0.0773 BFGS: 88 10:59:06 -208.480742 0.0690 BFGS: 89 10:59:06 -208.481568 0.0719 BFGS: 90 10:59:06 -208.482429 0.0928 BFGS: 91 10:59:07 -208.483524 0.1419 BFGS: 92 10:59:07 -208.484947 0.2328 BFGS: 93 10:59:07 -208.487129 0.2314 BFGS: 94 10:59:08 -208.490851 0.1406 BFGS: 95 10:59:08 -208.494837 0.1406 BFGS: 96 10:59:09 -208.497532 0.1853 BFGS: 97 10:59:09 -208.501356 0.2570 BFGS: 98 10:59:09 -208.505316 0.3146 BFGS: 99 10:59:10 -208.509513 0.3861 BFGS: 100 10:59:10 -208.515461 0.5032 BFGS: 101 10:59:10 -208.525169 0.6185 BFGS: 102 10:59:11 -208.539265 0.6125 BFGS: 103 10:59:11 -208.550547 0.5483 BFGS: 104 10:59:11 -208.546894 0.7769 BFGS: 105 10:59:12 -208.567431 0.9234 BFGS: 106 10:59:12 -208.583513 0.9687 BFGS: 107 10:59:12 -208.598425 1.0172 BFGS: 108 10:59:13 -208.612529 1.0306 BFGS: 109 10:59:13 -208.625788 0.9947 BFGS: 110 10:59:14 -208.638142 0.9055 BFGS: 111 10:59:14 -208.649259 0.8327 BFGS: 112 10:59:14 -208.661802 0.5737 BFGS: 113 10:59:15 -208.671181 0.3931 BFGS: 114 10:59:15 -208.676520 0.2563 BFGS: 115 10:59:15 -208.686827 0.4887 BFGS: 116 10:59:16 -208.691684 0.6081 BFGS: 117 10:59:16 -208.697830 0.5102 BFGS: 118 10:59:16 -208.705582 0.3362 BFGS: 119 10:59:17 -208.709359 0.1309 BFGS: 120 10:59:17 -208.711177 0.1219 BFGS: 121 10:59:18 -208.714008 0.1914 BFGS: 122 10:59:18 -208.715842 0.2020 BFGS: 123 10:59:19 -208.717812 0.1503 BFGS: 124 10:59:19 -208.718974 0.0780 BFGS: 125 10:59:20 -208.719980 0.0542 BFGS: 126 10:59:20 -208.720908 0.0936 BFGS: 127 10:59:20 -208.721849 0.1017 BFGS: 128 10:59:21 -208.722692 0.0885 BFGS: 129 10:59:21 -208.723303 0.0591 BFGS: 130 10:59:22 -208.723904 0.0480 BFGS: 131 10:59:22 -208.724583 0.0805 BFGS: 132 10:59:22 -208.725378 0.0856 BFGS: 133 10:59:23 -208.726191 0.0672 BFGS: 134 10:59:23 -208.726827 0.0376 BFGS: 135 10:59:23 -208.727277 0.0500 BFGS: 136 10:59:24 -208.727668 0.0746 BFGS: 137 10:59:24 -208.728060 0.0729 BFGS: 138 10:59:24 -208.728411 0.0555 BFGS: 139 10:59:24 -208.728658 0.0377 BFGS: 140 10:59:24 -208.728814 0.0298 BFGS: 141 10:59:24 -208.728922 0.0360 BFGS: 142 10:59:24 -208.729007 0.0285 BFGS: 143 10:59:24 -208.729061 0.0191 BFGS: 144 10:59:24 -208.729083 0.0212 BFGS: 145 10:59:24 -208.729087 0.0187 BFGS: 146 10:59:25 -208.729089 0.0132 BFGS: 147 10:59:25 -208.729097 0.0073 BFGS: 148 10:59:25 -208.729112 0.0108 BFGS: 149 10:59:25 -208.729129 0.0117 BFGS: 150 10:59:25 -208.729147 0.0106 BFGS: 151 10:59:25 -208.729160 0.0072 BFGS: 152 10:59:25 -208.729166 0.0063 BFGS: 153 10:59:26 -208.729169 0.0077 BFGS: 154 10:59:26 -208.729171 0.0063 BFGS: 155 10:59:27 -208.729175 0.0033 BFGS: 156 10:59:27 -208.729182 0.0026 BFGS: 157 10:59:28 -208.729189 0.0031 BFGS: 158 10:59:28 -208.729197 0.0024 BFGS: 159 10:59:29 -208.729202 0.0025 BFGS: 160 10:59:29 -208.729204 0.0019 BFGS: 161 10:59:30 -208.729205 0.0018 BFGS: 162 10:59:30 -208.729206 0.0010 BFGS: 163 10:59:31 -208.729206 0.0008 BFGS: 164 10:59:31 -208.729207 0.0009 BFGS: 165 10:59:31 -208.729208 0.0014 BFGS: 166 10:59:32 -208.729210 0.0016 BFGS: 167 10:59:32 -208.729212 0.0014 BFGS: 168 10:59:32 -208.729214 0.0009 BFGS: 169 10:59:33 -208.729214 0.0012 BFGS: 170 10:59:33 -208.729212 0.0018 BFGS: 171 10:59:33 -208.729210 0.0018 BFGS: 172 10:59:34 -208.729208 0.0012 BFGS: 173 10:59:34 -208.729206 0.0009 BFGS: 174 10:59:35 -208.729207 0.0009 BFGS: 175 10:59:35 -208.729207 0.0010 BFGS: 176 10:59:35 -208.729209 0.0008 BFGS: 177 10:59:36 -208.729209 0.0004 BFGS: 178 10:59:36 -208.729209 0.0002 BFGS: 179 10:59:36 -208.729209 0.0002 BFGS: 180 10:59:37 -208.729208 0.0002 BFGS: 181 10:59:37 -208.729208 0.0001 BFGS: 182 10:59:38 -208.729208 0.0002 BFGS: 183 10:59:38 -208.729208 0.0002 BFGS: 184 10:59:38 -208.729208 0.0002 BFGS: 185 10:59:39 -208.729208 0.0002 BFGS: 186 10:59:39 -208.729208 0.0002 BFGS: 187 10:59:40 -208.729207 0.0002 BFGS: 188 10:59:40 -208.729207 0.0001 BFGS: 189 10:59:40 -208.729207 0.0002 BFGS: 190 10:59:40 -208.729208 0.0002 BFGS: 191 10:59:41 -208.729208 0.0002 BFGS: 192 10:59:41 -208.729208 0.0001 BFGS: 193 10:59:41 -208.729208 0.0000 BFGS: 194 10:59:42 -208.729208 0.0001 BFGS: 195 10:59:42 -208.729208 0.0001 BFGS: 196 10:59:43 -208.729208 0.0001 BFGS: 197 10:59:43 -208.729208 0.0000 BFGS: 198 10:59:43 -208.729208 0.0000 BFGS: 199 10:59:44 -208.729208 0.0000 BFGS: 200 10:59:44 -208.729208 0.0000 BFGS: 201 10:59:44 -208.729208 0.0000 BFGS: 202 10:59:45 -208.729208 0.0000 BFGS: 203 10:59:45 -208.729208 0.0000 BFGS: 204 10:59:45 -208.729208 0.0000 BFGS: 205 10:59:46 -208.729208 0.0000 BFGS: 206 10:59:46 -208.729208 0.0000 BFGS: 207 10:59:47 -208.729208 0.0000 BFGS: 208 10:59:47 -208.729208 0.0000 BFGS: 209 10:59:47 -208.729208 0.0000 BFGS: 210 10:59:48 -208.729208 0.0000 BFGS: 211 10:59:48 -208.729208 0.0000 BFGS: 212 10:59:48 -208.729208 0.0000 BFGS: 213 10:59:49 -208.729208 0.0000 BFGS: 214 10:59:49 -208.729208 0.0000 BFGS: 215 10:59:49 -208.729208 0.0000 BFGS: 216 10:59:50 -208.729208 0.0000 BFGS: 217 10:59:50 -208.729208 0.0000 BFGS: 218 10:59:50 -208.729208 0.0000 BFGS: 219 10:59:51 -208.729208 0.0000 BFGS: 220 10:59:51 -208.729208 0.0000 BFGS: 221 10:59:52 -208.729208 0.0000 BFGS: 222 10:59:52 -208.729208 0.0000 BFGS: 223 10:59:52 -208.729208 0.0000 BFGS: 224 10:59:53 -208.729208 0.0000 BFGS: 225 10:59:53 -208.729208 0.0000 BFGS: 226 10:59:53 -208.729208 0.0000 BFGS: 227 10:59:54 -208.729208 0.0000 BFGS: 228 10:59:54 -208.729208 0.0000 BFGS: 229 10:59:54 -208.729208 0.0000 BFGS: 230 10:59:55 -208.729208 0.0000 BFGS: 231 10:59:55 -208.729208 0.0000 BFGS: 232 10:59:55 -208.729208 0.0000 BFGS: 233 10:59:56 -208.729208 0.0000 BFGS: 234 10:59:56 -208.729208 0.0000 BFGS: 235 10:59:56 -208.729208 0.0000 BFGS: 236 10:59:57 -208.729208 0.0000 BFGS: 237 10:59:57 -208.729208 0.0000 BFGS: 238 10:59:58 -208.729208 0.0000 BFGS: 239 10:59:58 -208.729208 0.0000 BFGS: 240 10:59:58 -208.729208 0.0000 BFGS: 241 10:59:58 -208.729208 0.0000 BFGS: 242 10:59:59 -208.729208 0.0000 BFGS: 243 10:59:59 -208.729208 0.0000 BFGS: 244 11:00:00 -208.729208 0.0000 Minimization converged after 244 steps. Maximum force component: 7.96898524064432e-09 eV/Angstrom Maximum stress component: 2.9519815549875075e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[9.96355970e-01 3.02064806e-01 8.47970528e-01] [3.64402977e-03 6.97935194e-01 1.52029472e-01] [5.74505088e-01 1.88428260e-01 6.73327697e-01] [4.25494912e-01 8.11571740e-01 3.26672303e-01] [9.13550942e-01 2.01465677e-03 2.36973428e-01] [8.64490581e-02 9.97985343e-01 7.63026572e-01] [4.09244200e-01 4.85776724e-01 7.38955528e-01] [5.90755800e-01 5.14223276e-01 2.61044472e-01] [3.30126351e-01 7.66567703e-01 1.52696987e-02] [6.69873649e-01 2.33432297e-01 9.84730301e-01] [7.16397580e-01 5.66021141e-01 8.60748924e-01] [2.83602420e-01 4.33978859e-01 1.39251076e-01] [7.79519921e-01 6.21160895e-01 4.67991799e-01] [2.20480079e-01 3.78839105e-01 5.32008201e-01] [7.95386820e-01 9.11403990e-01 6.45788694e-01] [2.04613180e-01 8.85960100e-02 3.54211306e-01] [2.95933045e-01 1.13048627e-01 9.06128150e-01] [7.04066955e-01 8.86951373e-01 9.38718505e-02] [8.22377435e-01 2.64152675e-01 5.28134853e-01] [1.77622565e-01 7.35847325e-01 4.71865147e-01] [4.62990580e-01 8.72611041e-01 6.54502055e-01] [5.37009420e-01 1.27388959e-01 3.45497945e-01] [2.47080636e-02 5.87436204e-01 7.88740186e-01] [9.75291936e-01 4.12563796e-01 2.11259814e-01] [1.41785968e-16 3.74657106e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.45574779e-01 7.17680638e-01 6.78784711e-01] [2.54425221e-01 2.82319362e-01 3.21215289e-01] [7.92060892e-01 4.38882203e-01 3.62318972e-01] [2.07939108e-01 5.61117797e-01 6.37681028e-01] [3.01134564e-01 9.24914033e-01 8.31890104e-01] [6.98865436e-01 7.50859674e-02 1.68109896e-01]] cellpar = Cell([[7.550966776286326, 0.017283515711914235, 0.031286383276084656], [2.772675591885941, 7.266442020442999, -0.09611356229240701], [0.6400381328914443, 0.7416496570853535, 6.817918003798921]]) forces = [[-1.93457926e-09 -1.97742225e-09 7.07409608e-10] [ 1.93457926e-09 1.97742225e-09 -7.07409608e-10] [-4.91010983e-09 1.42869748e-11 -4.00888386e-09] [ 4.91010983e-09 -1.42869748e-11 4.00888386e-09] [ 1.79866927e-09 -3.44257347e-09 3.58183177e-09] [-1.79866927e-09 3.44257347e-09 -3.58183177e-09] [ 4.46495436e-09 5.06325338e-09 -4.60221310e-09] [-4.46495436e-09 -5.06325338e-09 4.60221310e-09] [-4.19653647e-09 -6.05590345e-10 -3.93703832e-09] [ 4.19653647e-09 6.05590345e-10 3.93703832e-09] [-2.50654132e-09 -4.31722710e-10 -2.19713962e-09] [ 2.50654132e-09 4.31722710e-10 2.19713962e-09] [ 3.34725696e-09 -1.40673071e-09 -6.09820387e-09] [-3.34725696e-09 1.40673071e-09 6.09820387e-09] [ 3.18769632e-09 6.11906300e-09 -1.45945233e-09] [-3.18769632e-09 -6.11906300e-09 1.45945233e-09] [-5.48858550e-09 -6.15757056e-09 -2.79122156e-10] [ 5.48858550e-09 6.15757056e-09 2.79122156e-10] [-4.78407749e-09 -4.19708064e-09 -5.85674572e-10] [ 4.78407749e-09 4.19708064e-09 5.85674572e-10] [-2.18358593e-09 1.49880237e-09 -1.37369537e-10] [ 2.18358593e-09 -1.49880237e-09 1.37369537e-10] [ 3.48962097e-09 -4.29609745e-09 -4.78489672e-09] [-3.48962097e-09 4.29609745e-09 4.78489672e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.55892948e-09 -8.79832665e-10 -3.85738630e-09] [-4.55892948e-09 8.79832665e-10 3.85738630e-09] [ 1.77505994e-09 -7.25627561e-09 1.67739359e-09] [-1.77505994e-09 7.25627561e-09 -1.67739359e-09] [-2.47064910e-09 -7.96898524e-09 -5.25174701e-09] [ 2.47064910e-09 7.96898524e-09 5.25174701e-09]] stress = [ 1.09370077e-10 2.95198155e-10 2.18141125e-10 -2.78847444e-11 8.07514061e-11 5.08234982e-12] energy per atom = -6.423391334719139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0