element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:19:05 -124.217540 103.397797 BFGS: 1 16:19:06 -260.191209 255.249767 BFGS: 2 16:19:06 -324.540896 314.888024 BFGS: 3 16:19:07 -439.561143 510.291887 BFGS: 4 16:19:07 -548.870754 569.548189 BFGS: 5 16:19:07 -632.731899 666.586087 BFGS: 6 16:19:07 -742.674723 793.538086 BFGS: 7 16:19:07 -845.261504 915.464526 BFGS: 8 16:19:07 -894.929372 926.395970 BFGS: 9 16:19:07 -939.450877 1008.159545 BFGS: 10 16:19:07 -966.119452 1020.593753 BFGS: 11 16:19:07 -1010.759525 1072.082875 BFGS: 12 16:19:07 -1028.437554 1096.715956 BFGS: 13 16:19:07 -1041.339686 1114.414824 BFGS: 14 16:19:07 -1063.904787 1147.369262 BFGS: 15 16:19:07 -1080.883172 1168.768867 BFGS: 16 16:19:07 -1094.373985 1185.148166 BFGS: 17 16:19:07 -1105.954245 1198.563489 BFGS: 18 16:19:07 -1116.607465 1210.607306 BFGS: 19 16:19:07 -1126.252572 1222.825123 BFGS: 20 16:19:07 -1134.768374 1234.004326 BFGS: 21 16:19:07 -1142.375214 1243.812947 BFGS: 22 16:19:07 -1149.454315 1252.772696 BFGS: 23 16:19:07 -1160.696648 1270.694692 BFGS: 24 16:19:07 -1171.188721 1286.984420 BFGS: 25 16:19:07 -1181.908221 1302.862504 BFGS: 26 16:19:07 -1193.652688 1319.770028 BFGS: 27 16:19:07 -1206.951689 1338.022361 BFGS: 28 16:19:07 -1219.818383 1356.291429 BFGS: 29 16:19:08 -1232.106420 1373.823019 BFGS: 30 16:19:08 -1244.109412 1390.967865 BFGS: 31 16:19:08 -1255.459817 1407.770788 BFGS: 32 16:19:08 -1266.256530 1423.935342 BFGS: 33 16:19:08 -1276.679087 1439.599880 BFGS: 34 16:19:08 -1286.760492 1454.800734 BFGS: 35 16:19:08 -1296.517713 1469.539651 BFGS: 36 16:19:08 -1307.062719 1486.577952 BFGS: 37 16:19:08 -1319.383985 1510.324788 BFGS: 38 16:19:08 -1330.232277 1528.681895 BFGS: 39 16:19:08 -1340.092111 1544.042159 BFGS: 40 16:19:08 -1352.510037 1567.881327 BFGS: 41 16:19:08 -1365.022570 1591.273800 BFGS: 42 16:19:08 -1376.279114 1610.074687 BFGS: 43 16:19:08 -1386.766994 1626.609949 BFGS: 44 16:19:08 -1396.961649 1642.469793 BFGS: 45 16:19:09 -1407.111710 1658.314625 BFGS: 46 16:19:09 -1417.292563 1674.323095 BFGS: 47 16:19:10 -1427.583756 1690.657648 BFGS: 48 16:19:10 -1438.077128 1707.500575 BFGS: 49 16:19:10 -1448.893685 1725.087717 BFGS: 50 16:19:10 -1460.216236 1743.766531 BFGS: 51 16:19:10 -1472.348570 1764.119223 BFGS: 52 16:19:11 -1485.867326 1787.243593 BFGS: 53 16:19:11 -1501.980763 1815.430753 BFGS: 54 16:19:11 -1523.242601 1853.365450 BFGS: 55 16:19:11 -1552.424537 1905.290734 BFGS: 56 16:19:12 -1585.704146 1962.677232 BFGS: 57 16:19:12 -1617.650463 2015.611562 BFGS: 58 16:19:12 -1645.833905 2060.615164 BFGS: 59 16:19:12 -1670.339344 2098.555352 BFGS: 60 16:19:12 -1692.130398 2131.483226 BFGS: 61 16:19:12 -1711.876449 2160.773311 BFGS: 62 16:19:13 -1730.033649 2187.364539 BFGS: 63 16:19:13 -1746.922483 2211.902524 BFGS: 64 16:19:13 -1762.778041 2234.835101 BFGS: 65 16:19:13 -1777.766726 2256.482746 BFGS: 66 16:19:13 -1792.006766 2277.066464 BFGS: 67 16:19:13 -1805.589289 2296.741953 BFGS: 68 16:19:13 -1818.585571 2315.625805 BFGS: 69 16:19:13 -1834.625597 2338.095332 BFGS: 70 16:19:13 -1853.042911 2364.017132 BFGS: 71 16:19:13 -1870.673975 2386.072416 BFGS: 72 16:19:13 -1887.221139 2407.943947 BFGS: 73 16:19:13 -1902.776369 2429.124638 BFGS: 74 16:19:13 -1919.448129 2452.747025 BFGS: 75 16:19:14 -1935.577969 2473.620988 BFGS: 76 16:19:14 -1949.211254 2491.734729 BFGS: 77 16:19:14 -1962.575733 2512.491430 BFGS: 78 16:19:14 -1974.970788 2530.807958 BFGS: 79 16:19:14 -1986.687682 2548.653461 BFGS: 80 16:19:14 -1997.765571 2565.553630 BFGS: 81 16:19:14 -2008.421428 2582.013384 BFGS: 82 16:19:14 -2018.848708 2598.245619 BFGS: 83 16:19:14 -2029.814887 2615.175243 BFGS: 84 16:19:14 -2042.217500 2633.136896 BFGS: 85 16:19:14 -2057.427473 2654.511659 BFGS: 86 16:19:14 -2075.978928 2680.368762 BFGS: 87 16:19:14 -2096.500570 2710.850167 BFGS: 88 16:19:14 -2116.232974 2740.985413 BFGS: 89 16:19:14 -2137.569850 2778.894337 BFGS: 90 16:19:14 -2156.868295 2808.363905 BFGS: 91 16:19:14 -2174.751451 2834.213212 BFGS: 92 16:19:14 -2190.982743 2857.211962 BFGS: 93 16:19:14 -2206.802669 2879.613815 BFGS: 94 16:19:14 -2221.947199 2900.992418 BFGS: 95 16:19:14 -2236.654601 2921.603561 BFGS: 96 16:19:14 -2250.820999 2941.281311 BFGS: 97 16:19:15 -2264.902916 2960.909070 BFGS: 98 16:19:15 -2280.025781 2982.146394 BFGS: 99 16:19:15 -2296.915525 3006.131924 BFGS: 100 16:19:15 -2312.261341 3028.536916 BFGS: 101 16:19:15 -2328.246298 3050.910274 BFGS: 102 16:19:15 -2344.810569 3073.521721 BFGS: 103 16:19:16 -2362.439730 3097.526549 BFGS: 104 16:19:16 -2381.214866 3123.481773 BFGS: 105 16:19:16 -2396.944171 3151.864037 BFGS: 106 16:19:17 -2413.046563 3180.072537 BFGS: 107 16:19:17 -2428.687547 3210.377989 BFGS: 108 16:19:17 -2464.133243 3241.732342 BFGS: 109 16:19:18 -2495.862782 3274.608604 BFGS: 110 16:19:18 -2528.270490 3308.068238 BFGS: 111 16:19:18 -2560.760459 3340.134243 BFGS: 112 16:19:18 -2594.682167 3370.789401 BFGS: 113 16:19:19 -2628.142932 3399.130900 BFGS: 114 16:19:19 -2661.839781 3426.088758 BFGS: 115 16:19:19 -2694.034214 3449.618548 BFGS: 116 16:19:19 -2723.613056 3469.613580 BFGS: 117 16:19:19 -2751.748460 3487.060033 BFGS: 118 16:19:19 -2777.617204 3500.824298 BFGS: 119 16:19:19 -2800.662594 3511.399470 BFGS: 120 16:19:19 -2822.086428 3519.208202 BFGS: 121 16:19:20 -2841.337312 3523.587244 BFGS: 122 16:19:20 -2859.065177 3525.207444 BFGS: 123 16:19:20 -2875.342605 3525.922718 BFGS: 124 16:19:20 -2890.908628 3526.261264 BFGS: 125 16:19:20 -2906.205352 3526.316043 BFGS: 126 16:19:21 -2921.663275 3526.076627 BFGS: 127 16:19:21 -2937.660070 3525.466391 BFGS: 128 16:19:21 -2954.450389 3524.369542 BFGS: 129 16:19:21 -2972.093190 3522.669532 BFGS: 130 16:19:21 -2990.417146 3520.300869 BFGS: 131 16:19:21 -3009.096029 3517.285897 BFGS: 132 16:19:21 -3027.841512 3513.721934 BFGS: 133 16:19:21 -3046.596524 3509.757048 BFGS: 134 16:19:21 -3065.342533 3505.381772 BFGS: 135 16:19:21 -3083.582791 3500.830858 BFGS: 136 16:19:21 -3107.157829 3493.487367 BFGS: 137 16:19:22 -3146.987084 3568.228727 BFGS: 138 16:19:22 -3188.483095 3705.538147 BFGS: 139 16:19:22 -3225.318021 3830.374329 BFGS: 140 16:19:22 -3258.671176 3945.178550 BFGS: 141 16:19:22 -3290.884084 4057.323348 BFGS: 142 16:19:22 -3324.525220 4175.813412 BFGS: 143 16:19:22 -3363.242346 4314.395915 BFGS: 144 16:19:22 -3411.536683 4491.055072 BFGS: 145 16:19:22 -3471.145680 4715.002482 BFGS: 146 16:19:22 -3531.065274 4946.377968 BFGS: 147 16:19:22 -3587.226804 5167.583652 BFGS: 148 16:19:22 -3631.107942 5344.412688 BFGS: 149 16:19:22 -3662.150502 5470.067876 BFGS: 150 16:19:23 -3690.916503 5585.750880 BFGS: 151 16:19:23 -3718.181485 5702.683619 BFGS: 152 16:19:23 -3747.917007 5833.938078 BFGS: 153 16:19:23 -3777.637961 5965.558950 BFGS: 154 16:19:23 -3807.548683 6096.879272 BFGS: 155 16:19:24 -3835.122487 6215.620288 BFGS: 156 16:19:24 -3860.335234 6321.615211 BFGS: 157 16:19:24 -3882.835898 6413.906167 BFGS: 158 16:19:24 -3903.857212 6499.145925 BFGS: 159 16:19:24 -3935.836338 6628.453838 BFGS: 160 16:19:24 -3968.533773 6772.505424 BFGS: 161 16:19:25 -3989.396675 6857.165516 BFGS: 162 16:19:25 -4026.714484 7019.339404 BFGS: 163 16:19:25 -4054.364968 7136.251808 BFGS: 164 16:19:25 -4095.199789 7305.963950 BFGS: 165 16:19:25 -4127.902800 7442.207645 BFGS: 166 16:19:25 -4168.846404 7610.283440 BFGS: 167 16:19:25 -4207.096675 7766.359260 BFGS: 168 16:19:25 -4249.390020 7937.181211 BFGS: 169 16:19:25 -4293.051562 8112.394914 BFGS: 170 16:19:25 -4337.317291 8287.773044 BFGS: 171 16:19:25 -4383.389343 8468.562512 BFGS: 172 16:19:25 -4431.823164 8656.892746 BFGS: 173 16:19:25 -4482.537288 8852.163481 BFGS: 174 16:19:26 -4535.881839 9055.523842 BFGS: 175 16:19:26 -4591.798854 9266.521630 BFGS: 176 16:19:26 -4650.482984 9485.712004 BFGS: 177 16:19:26 -4711.961989 9713.014489 BFGS: 178 16:19:26 -4776.358368 9948.728892 BFGS: 179 16:19:26 -4843.410423 10191.759998 BFGS: 180 16:19:26 -4911.970574 10437.911206 BFGS: 181 16:19:26 -4981.222218 10684.323760 BFGS: 182 16:19:26 -5049.996946 10927.070562 BFGS: 183 16:19:26 -5116.434707 11159.927657 BFGS: 184 16:19:26 -5177.822904 11373.949302 BFGS: 185 16:19:26 -5230.231564 11556.278363 BFGS: 186 16:19:26 -5268.595175 11690.507990 BFGS: 187 16:19:26 -5291.591976 11773.159980 BFGS: 188 16:19:26 -5442.786171 12276.889630 BFGS: 189 16:19:27 -5657.132149 12984.413876 BFGS: 190 16:19:27 -5890.774336 13744.880989 BFGS: 191 16:19:27 -6154.542055 14595.402677 BFGS: 192 16:19:27 -6443.220977 15515.803125 BFGS: 193 16:19:27 -6762.096841 16524.720159 BFGS: 194 16:19:27 -7105.191920 17601.068459 BFGS: 195 16:19:27 -7473.386914 18749.625589 BFGS: 196 16:19:27 -7857.084945 19938.796530 BFGS: 197 16:19:27 -8252.734659 21159.603804 BFGS: 198 16:19:27 -8613.948912 22267.707486 BFGS: 199 16:19:27 -8919.937679 23202.008032 BFGS: 200 16:19:27 -9167.670351 23952.871241 BFGS: 201 16:19:27 -9376.679407 24581.510301 BFGS: 202 16:19:27 -9545.040627 25080.870237 BFGS: 203 16:19:27 -9676.150014 25461.295834 BFGS: 204 16:19:27 -9765.638216 25706.584367 BFGS: 205 16:19:27 -9855.998723 25955.058375 BFGS: 206 16:19:27 -9945.594026 26200.611938 BFGS: 207 16:19:28 -10034.712087 26444.016635 BFGS: 208 16:19:28 -10122.359340 26682.605615 BFGS: 209 16:19:28 -10209.307152 26918.525875 BFGS: 210 16:19:28 -10294.076097 27147.881315 BFGS: 211 16:19:28 -10378.304322 27375.177479 BFGS: 212 16:19:28 -10459.539203 27594.030246 BFGS: 213 16:19:28 -10540.979342 27813.145585 BFGS: 214 16:19:28 -10618.138359 28020.879644 BFGS: 215 16:19:28 -10697.276265 28234.166359 BFGS: 216 16:19:28 -10769.695913 28430.331968 BFGS: 217 16:19:28 -10847.882315 28643.124481 BFGS: 218 16:19:29 -10914.911298 28827.783645 BFGS: 219 16:19:29 -10994.264623 29048.426958 BFGS: 220 16:19:29 -11057.297438 29227.251457 BFGS: 221 16:19:29 -11135.798882 29452.962388 BFGS: 222 16:19:29 -11201.141496 29644.941112 BFGS: 223 16:19:29 -11274.226894 29862.738678 BFGS: 224 16:19:29 -11344.325073 30074.072655 BFGS: 225 16:19:29 -11414.879260 30287.663655 BFGS: 226 16:19:29 -11485.498505 30502.089262 BFGS: 227 16:19:29 -11556.534441 30718.323271 BFGS: 228 16:19:29 -11627.875781 30935.968935 BFGS: 229 16:19:29 -11699.621154 31155.254921 BFGS: 230 16:19:29 -11771.723018 31375.962991 BFGS: 231 16:19:29 -11844.200959 31598.070635 BFGS: 232 16:19:29 -11917.008332 31821.367176 BFGS: 233 16:19:29 -11989.093802 32043.033144 BFGS: 234 16:19:29 -12064.893540 32275.481642 BFGS: 235 16:19:29 -12137.142557 32497.251548 BFGS: 236 16:19:29 -12211.984244 32726.699195 BFGS: 237 16:19:29 -12285.392940 32951.726884 BFGS: 238 16:19:29 -12359.941534 33179.981785 BFGS: 239 16:19:29 -12433.883143 33406.217621 BFGS: 240 16:19:29 -12508.375277 33633.865785 BFGS: 241 16:19:29 -12582.605644 33860.500049 BFGS: 242 16:19:29 -12657.152079 34087.818287 BFGS: 243 16:19:29 -12731.607023 34314.622173 BFGS: 244 16:19:29 -12806.299261 34541.882654 BFGS: 245 16:19:29 -12881.011545 34768.966398 BFGS: 246 16:19:29 -12955.943409 34996.465866 BFGS: 247 16:19:29 -13030.976766 35224.051726 BFGS: 248 16:19:29 -13106.244658 35452.121914 BFGS: 249 16:19:29 -13181.671094 35680.473220 BFGS: 250 16:19:29 -13257.351119 35909.398462 BFGS: 251 16:19:29 -13333.234002 36138.756836 BFGS: 252 16:19:29 -13409.396255 36368.786824 BFGS: 253 16:19:29 -13485.790763 36599.362978 BFGS: 254 16:19:29 -13561.623234 36828.623469 BFGS: 255 16:19:29 -13640.813032 37067.039499 BFGS: 256 16:19:29 -13715.421285 37292.585471 BFGS: 257 16:19:29 -13796.712637 37536.844619 BFGS: 258 16:19:29 -13871.735052 37763.040267 BFGS: 259 16:19:29 -13952.158955 38004.641975 BFGS: 260 16:19:30 -14028.844374 38235.475584 BFGS: 261 16:19:30 -14108.926787 38475.941212 BFGS: 262 16:19:30 -14186.850634 38710.173233 BFGS: 263 16:19:30 -14266.991648 38950.636364 BFGS: 264 16:19:30 -14345.860902 39187.401163 BFGS: 265 16:19:30 -14426.265982 39428.421667 BFGS: 266 16:19:30 -14505.896708 39667.150318 BFGS: 267 16:19:30 -14586.653837 39908.951006 BFGS: 268 16:19:30 -14666.919116 40149.233744 BFGS: 269 16:19:30 -14748.054752 40391.838990 BFGS: 270 16:19:30 -14828.848402 40633.333014 BFGS: 271 16:19:30 -14910.346516 40876.640196 BFGS: 272 16:19:30 -14991.575886 41119.014598 BFGS: 273 16:19:30 -15073.397663 41362.834961 BFGS: 274 16:19:30 -15154.971388 41605.751718 BFGS: 275 16:19:30 -15236.442014 41848.610826 BFGS: 276 16:19:30 -15320.207931 42097.079470 BFGS: 277 16:19:30 -15400.654887 42336.111859 BFGS: 278 16:19:30 -15483.843435 42582.877632 BFGS: 279 16:19:30 -15566.319068 42826.857883 BFGS: 280 16:19:30 -15648.212365 43068.869965 BFGS: 281 16:19:30 -15730.654702 43311.964101 BFGS: 282 16:19:30 -15812.435315 43552.817273 BFGS: 283 16:19:30 -15894.721747 43794.538081 BFGS: 284 16:19:30 -15976.227596 44033.628148 BFGS: 285 16:19:30 -16058.226709 44273.455688 BFGS: 286 16:19:30 -16139.292484 44510.159394 BFGS: 287 16:19:30 -16220.862901 44747.524661 BFGS: 288 16:19:30 -16301.294919 44981.157397 BFGS: 289 16:19:30 -16382.295530 45215.490164 BFGS: 290 16:19:30 -16461.893112 45445.326900 BFGS: 291 16:19:30 -16542.185772 45676.058790 BFGS: 292 16:19:30 -16620.728773 45901.343211 BFGS: 293 16:19:30 -16700.190344 46127.945578 BFGS: 294 16:19:30 -16777.446079 46347.905097 BFGS: 295 16:19:30 -16855.610998 46569.534051 BFGS: 296 16:19:30 -16932.578849 46786.978707 BFGS: 297 16:19:30 -17009.838739 47003.371728 BFGS: 298 16:19:30 -17084.139143 47211.293198 BFGS: 299 16:19:30 -17160.315268 47422.376936 BFGS: 300 16:19:31 -17232.735706 47623.161511 BFGS: 301 16:19:31 -17307.769680 47828.649368 BFGS: 302 16:19:31 -17378.267188 48022.187985 BFGS: 303 16:19:31 -17451.930027 48221.490308 BFGS: 304 16:19:31 -17520.755730 48408.405081 BFGS: 305 16:19:31 -17592.605555 48600.549165 BFGS: 306 16:19:31 -17660.519235 48782.081341 BFGS: 307 16:19:31 -17729.253280 48964.748465 BFGS: 308 16:19:31 -17797.389273 49144.095653 BFGS: 309 16:19:31 -17863.363654 49318.373901 BFGS: 310 16:19:31 -17930.799801 49494.223658 BFGS: 311 16:19:31 -17995.831400 49664.072299 BFGS: 312 16:19:31 -18061.594588 49835.108112 BFGS: 313 16:19:31 -18127.384012 50006.409138 BFGS: 314 16:19:31 -18193.396682 50178.491217 BFGS: 315 16:19:31 -18259.864368 50351.849185 BFGS: 316 16:19:31 -18326.637582 50526.150067 BFGS: 317 16:19:31 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