element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] 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 = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:10:27 -164.407756 61.620946 BFGS: 1 16:10:28 -260.600245 119.749060 BFGS: 2 16:10:28 -339.814598 174.889230 BFGS: 3 16:10:28 -403.564604 229.263523 BFGS: 4 16:10:28 -444.375009 273.099852 BFGS: 5 16:10:28 -507.325105 341.155466 BFGS: 6 16:10:28 -668.277588 415.986181 BFGS: 7 16:10:28 -731.019892 442.410818 BFGS: 8 16:10:28 -854.017801 549.421179 BFGS: 9 16:10:28 -922.927635 611.216545 BFGS: 10 16:10:28 -1047.900454 689.203288 BFGS: 11 16:10:28 -1174.981377 838.951459 BFGS: 12 16:10:28 -1298.808093 1016.783205 BFGS: 13 16:10:28 -1431.028290 1151.525739 BFGS: 14 16:10:28 -1629.273532 1356.047061 BFGS: 15 16:10:29 -1808.399133 1551.310411 BFGS: 16 16:10:29 -1949.278466 1710.286450 BFGS: 17 16:10:29 -2014.570816 1787.639900 BFGS: 18 16:10:29 -2055.421680 1835.212192 BFGS: 19 16:10:29 -2086.443573 1873.117460 BFGS: 20 16:10:29 -2111.441551 1904.108128 BFGS: 21 16:10:29 -2135.216599 1932.288298 BFGS: 22 16:10:29 -2157.956931 1957.532766 BFGS: 23 16:10:29 -2184.290206 1986.239075 BFGS: 24 16:10:29 -2209.171871 2009.539461 BFGS: 25 16:10:29 -2245.939967 2052.511038 BFGS: 26 16:10:29 -2284.967734 2097.985703 BFGS: 27 16:10:29 -2323.910395 2143.786359 BFGS: 28 16:10:29 -2364.118723 2192.030432 BFGS: 29 16:10:29 -2408.134735 2246.540878 BFGS: 30 16:10:29 -2459.080363 2312.179346 BFGS: 31 16:10:29 -2511.310697 2381.673589 BFGS: 32 16:10:29 -2556.929196 2442.949930 BFGS: 33 16:10:29 -2600.627436 2501.432158 BFGS: 34 16:10:29 -2642.885420 2557.750776 BFGS: 35 16:10:29 -2685.612368 2614.440035 BFGS: 36 16:10:29 -2728.449826 2671.136770 BFGS: 37 16:10:30 -2771.681971 2728.187800 BFGS: 38 16:10:30 -2815.448515 2785.785409 BFGS: 39 16:10:30 -2859.912401 2844.160803 BFGS: 40 16:10:30 -2905.226247 2903.515747 BFGS: 41 16:10:30 -2951.525346 2964.033921 BFGS: 42 16:10:30 -2998.928006 3025.885884 BFGS: 43 16:10:30 -3047.548236 3089.232724 BFGS: 44 16:10:30 -3097.496614 3154.226159 BFGS: 45 16:10:30 -3148.864190 3221.000563 BFGS: 46 16:10:30 -3201.755404 3289.694866 BFGS: 47 16:10:30 -3256.240030 3360.436568 BFGS: 48 16:10:30 -3312.418016 3433.360470 BFGS: 49 16:10:30 -3370.367141 3508.582271 BFGS: 50 16:10:30 -3430.178729 3586.235592 BFGS: 51 16:10:30 -3491.928741 3666.441444 BFGS: 52 16:10:30 -3555.708682 3749.335142 BFGS: 53 16:10:30 -3621.602639 3835.043663 BFGS: 54 16:10:30 -3689.709964 3923.708837 BFGS: 55 16:10:30 -3760.108935 4015.465311 BFGS: 56 16:10:30 -3832.920646 4110.481642 BFGS: 57 16:10:30 -3908.238113 4208.904616 BFGS: 58 16:10:30 -3986.190057 4310.918954 BFGS: 59 16:10:30 -4066.883330 4416.693498 BFGS: 60 16:10:30 -4150.471101 4526.446603 BFGS: 61 16:10:30 -4237.084444 4640.381985 BFGS: 62 16:10:30 -4326.911806 4758.762556 BFGS: 63 16:10:30 -4420.109355 4881.823366 BFGS: 64 16:10:30 -4516.896246 5009.877797 BFGS: 65 16:10:30 -4616.894645 5142.455776 BFGS: 66 16:10:30 -4720.144691 5279.634395 BFGS: 67 16:10:30 -4826.824847 5421.675886 BFGS: 68 16:10:30 -4937.054468 5568.753417 BFGS: 69 16:10:30 -5051.044686 5721.187230 BFGS: 70 16:10:30 -5168.901149 5879.126487 BFGS: 71 16:10:30 -5290.923646 6043.017762 BFGS: 72 16:10:31 -5417.181551 6212.959560 BFGS: 73 16:10:31 -5548.086841 6389.559600 BFGS: 74 16:10:31 -5683.671467 6572.847440 BFGS: 75 16:10:31 -5824.509595 6763.695287 BFGS: 76 16:10:31 -5970.467501 6961.851228 BFGS: 77 16:10:31 -6122.547902 7168.853353 BFGS: 78 16:10:31 -6280.108685 7383.636833 BFGS: 79 16:10:31 -6445.146299 7609.298626 BFGS: 80 16:10:31 -6606.629791 7829.457316 BFGS: 81 16:10:31 -6776.133160 8061.519958 BFGS: 82 16:10:31 -6976.642761 8340.148852 BFGS: 83 16:10:31 -7132.326293 8551.538961 BFGS: 84 16:10:31 -7351.498515 8860.172931 BFGS: 85 16:10:31 -7507.942080 9070.543516 BFGS: 86 16:10:31 -7752.079801 9422.183031 BFGS: 87 16:10:31 -7912.432300 9634.243602 BFGS: 88 16:10:31 -8108.713727 9918.034241 BFGS: 89 16:10:31 -8369.693465 10269.761783 BFGS: 90 16:10:31 -8781.288401 10789.719412 BFGS: 91 16:10:31 -9038.821798 11145.201538 BFGS: 92 16:10:31 -9335.525365 11577.318557 BFGS: 93 16:10:31 -9583.004425 11928.794044 BFGS: 94 16:10:31 -10281.999765 12951.504797 BFGS: 95 16:10:31 -10590.185525 13391.684446 BFGS: 96 16:10:31 -10734.851492 13594.825190 BFGS: 97 16:10:31 -10982.312097 13965.011495 BFGS: 98 16:10:31 -11454.922941 14643.347066 BFGS: 99 16:10:31 -12079.712488 15568.913664 BFGS: 100 16:10:31 -12899.477260 16767.863327 BFGS: 101 16:10:31 -13853.786061 18189.140649 BFGS: 102 16:10:31 -14883.369032 19718.078150 BFGS: 103 16:10:31 -16057.364451 21480.532906 BFGS: 104 16:10:32 -17345.578349 23415.583255 BFGS: 105 16:10:32 -18566.346785 25260.927303 BFGS: 106 16:10:32 -19461.783470 26615.360543 BFGS: 107 16:10:32 -20300.367968 27887.586395 BFGS: 108 16:10:32 -21024.914318 28985.552458 BFGS: 109 16:10:32 -21724.557856 30046.553428 BFGS: 110 16:10:32 -22378.160081 31037.224751 BFGS: 111 16:10:32 -23020.845957 32012.075983 BFGS: 112 16:10:32 -23642.262861 32954.698967 BFGS: 113 16:10:32 -24259.109274 33891.240434 BFGS: 114 16:10:32 -24865.518324 34812.397372 BFGS: 115 16:10:32 -25470.259487 35732.152000 BFGS: 116 16:10:32 -26063.580377 36635.256312 BFGS: 117 16:10:32 -26676.958554 37573.010302 BFGS: 118 16:10:32 -27305.313040 38542.343711 BFGS: 119 16:10:32 -29713.209472 42687.359478 BFGS: 120 16:10:32 -30295.091920 43569.493437 BFGS: 121 16:10:32 -31050.686097 44734.476640 BFGS: 122 16:10:32 -31935.739290 46111.359906 BFGS: 123 16:10:32 -32828.712806 47502.948743 BFGS: 124 16:10:32 -33808.559625 49038.112067 BFGS: 125 16:10:32 -34867.303466 50705.531990 BFGS: 126 16:10:32 -36420.521978 53251.254211 BFGS: 127 16:10:32 -36734.978455 53694.863669 BFGS: 128 16:10:32 -37086.920981 54201.209314 BFGS: 129 16:10:32 -37439.882942 54708.938213 BFGS: 130 16:10:32 -37816.857416 55255.571396 BFGS: 131 16:10:32 -38238.207730 55874.962682 BFGS: 132 16:10:32 -38722.491599 56597.817774 BFGS: 133 16:10:32 -39291.537431 57460.404827 BFGS: 134 16:10:32 -39977.793248 58516.695975 BFGS: 135 16:10:32 -40835.585306 59857.297846 BFGS: 136 16:10:32 -41968.007702 61654.538121 BFGS: 137 16:10:32 -43613.831556 64308.555246 BFGS: 138 16:10:32 -45520.671288 67435.723079 BFGS: 139 16:10:32 -46995.695456 69894.903403 BFGS: 140 16:10:32 -48185.287854 71906.603393 BFGS: 141 16:10:32 -49176.261949 73601.819222 BFGS: 142 16:10:32 -50033.656172 75081.950596 BFGS: 143 16:10:32 -50800.853422 76415.949910 BFGS: 144 16:10:32 -51505.695659 77648.556889 BFGS: 145 16:10:33 -52166.280837 78809.002328 BFGS: 146 16:10:33 -52795.249365 79917.786561 BFGS: 147 16:10:33 -53384.306233 80958.874705 BFGS: 148 16:10:33 -53934.381183 81932.731592 BFGS: 149 16:10:33 -54455.705876 82856.603282 BFGS: 150 16:10:33 -54955.428339 83742.572492 BFGS: 151 16:10:33 -55437.990145 84598.116603 BFGS: 152 16:10:33 -55906.213084 85427.981967 BFGS: 153 16:10:33 -56361.562015 86234.564635 BFGS: 154 16:10:33 -56805.077642 87019.569091 BFGS: 155 16:10:33 -57237.209742 87783.665510 BFGS: 156 16:10:33 -57658.689213 88528.079222 BFGS: 157 16:10:33 -58069.795854 89253.228700 BFGS: 158 16:10:33 -58472.695639 89962.989363 BFGS: 159 16:10:33 -58865.038071 90653.045661 BFGS: 160 16:10:33 -59252.083915 91332.824532 BFGS: 161 16:10:33 -59630.328727 91996.125705 BFGS: 162 16:10:33 -60006.857132 92655.547264 BFGS: 163 16:10:33 -60379.515014 93307.396103 BFGS: 164 16:10:33 -60751.130768 93956.640589 BFGS: 165 16:10:33 -61120.165774 94600.590072 BFGS: 166 16:10:33 -61488.011586 95241.664614 BFGS: 167 16:10:33 -61854.287897 95879.220846 BFGS: 168 16:10:33 -62220.246681 96515.522108 BFGS: 169 16:10:34 -62586.157995 97150.938822 BFGS: 170 16:10:34 -62950.566086 97782.780359 BFGS: 171 16:10:34 -63314.188358 98412.272907 BFGS: 172 16:10:34 -63675.470203 99036.652291 BFGS: 173 16:10:34 -64034.941564 99656.656137 BFGS: 174 16:10:34 -64390.536561 100268.602610 BFGS: 175 16:10:34 -64743.015047 100873.579611 BFGS: 176 16:10:34 -65089.793367 101467.094919 BFGS: 177 16:10:34 -65431.580433 102049.877079 BFGS: 178 16:10:34 -65764.494229 102615.283770 BFGS: 179 16:10:34 -66091.555409 103168.194795 BFGS: 180 16:10:34 -66406.528649 103698.055711 BFGS: 181 16:10:34 -66716.452600 104216.632853 BFGS: 182 16:10:34 -67010.881157 104706.665557 BFGS: 183 16:10:34 -67307.693500 105198.142202 BFGS: 184 16:10:34 -67578.606087 105644.959225 BFGS: 185 16:10:34 -67812.856653 106033.003219 BFGS: 186 16:10:34 -68113.441057 106528.314528 BFGS: 187 16:10:34 -68401.373791 107001.493477 BFGS: 188 16:10:34 -68697.955362 107488.796630 BFGS: 189 16:10:34 -68997.488789 107980.721104 BFGS: 190 16:10:34 -69304.265910 108484.866905 BFGS: 191 16:10:34 -69617.295925 108999.413741 BFGS: 192 16:10:34 -69938.660995 109528.171658 BFGS: 193 16:10:34 -70267.499558 110069.501228 BFGS: 194 16:10:34 -70604.242599 110624.174062 BFGS: 195 16:10:34 -70949.838501 111193.816397 BFGS: 196 16:10:34 -71303.791754 111777.542156 BFGS: 197 16:10:34 -71666.280485 112375.567166 BFGS: 198 16:10:35 -72038.223220 112989.486985 BFGS: 199 16:10:35 -72419.164220 113618.443872 BFGS: 200 16:10:35 -72809.564184 114263.161463 BFGS: 201 16:10:35 -73208.998330 114922.792388 BFGS: 202 16:10:35 -73618.918536 115599.817908 BFGS: 203 16:10:35 -74038.454382 116292.645835 BFGS: 204 16:10:35 -74468.128081 117002.042308 BFGS: 205 16:10:35 -74907.623493 117727.335759 BFGS: 206 16:10:35 -75357.686553 118469.675168 BFGS: 207 16:10:35 -75817.842392 119228.125670 BFGS: 208 16:10:35 -76287.971126 120002.275442 BFGS: 209 16:10:35 -76768.182306 120792.111585 BFGS: 210 16:10:35 -77258.390264 121597.307423 BFGS: 211 16:10:35 -77757.961465 122416.580942 BFGS: 212 16:10:35 -78266.398302 123248.796997 BFGS: 213 16:10:35 -78782.968077 124092.469864 BFGS: 214 16:10:35 -79306.745434 124945.759221 BFGS: 215 16:10:35 -79836.646408 125806.555597 BFGS: 216 16:10:35 -80371.495974 126672.583669 BFGS: 217 16:10:36 -80910.064470 127541.471868 BFGS: 218 16:10:36 -81450.214507 128409.400860 BFGS: 219 16:10:36 -81991.766676 129275.611427 BFGS: 220 16:10:36 -82533.619031 130138.368221 BFGS: 221 16:10:36 -83075.513614 130997.104304 BFGS: 222 16:10:36 -83617.558539 131851.145942 BFGS: 223 16:10:36 -84159.357253 132702.092941 BFGS: 224 16:10:36 -84701.459573 133547.529506 BFGS: 225 16:10:36 -85243.695155 134388.548534 BFGS: 226 16:10:36 -85786.016029 135224.840497 BFGS: 227 16:10:36 -86328.518342 136056.430238 BFGS: 228 16:10:36 -86871.213993 136883.246101 BFGS: 229 16:10:36 -87414.164313 137705.244827 BFGS: 230 16:10:36 -87957.389775 138522.349801 BFGS: 231 16:10:36 -88500.988827 139334.567045 BFGS: 232 16:10:36 -89044.950320 140141.775834 BFGS: 233 16:10:36 -89589.364137 140943.961354 BFGS: 234 16:10:36 -90134.244371 141741.064641 BFGS: 235 16:10:36 -90679.648341 142533.067735 BFGS: 236 16:10:37 -91225.634164 143319.992695 BFGS: 237 16:10:37 -91772.250273 144101.863582 BFGS: 238 16:10:37 -92319.615768 144878.799774 BFGS: 239 16:10:37 -92867.784452 145650.874294 BFGS: 240 16:10:37 -93416.841412 146418.182659 BFGS: 241 16:10:37 -93966.923860 147180.910001 BFGS: 242 16:10:37 -94518.096350 147939.151563 BFGS: 243 16:10:37 -95070.507486 148693.108905 BFGS: 244 16:10:37 -95624.270015 149442.947108 BFGS: 245 16:10:37 -96179.525956 150188.868906 BFGS: 246 16:10:37 -96736.411203 150931.076941 BFGS: 247 16:10:37 -97295.080991 151669.797737 BFGS: 248 16:10:37 -97855.691172 152405.273175 BFGS: 249 16:10:37 -98418.410945 153137.763905 BFGS: 250 16:10:37 -98983.420227 153867.551883 BFGS: 251 16:10:37 -99550.899132 154594.938100 BFGS: 252 16:10:37 -100121.043679 155320.246203 BFGS: 253 16:10:37 -100693.984801 156043.676173 BFGS: 254 16:10:37 -101270.120995 156765.914903 BFGS: 255 16:10:37 -101849.497997 157487.059365 BFGS: 256 16:10:37 -102432.454382 158207.753804 BFGS: 257 16:10:37 -103019.143777 158928.159171 BFGS: 258 16:10:38 -103609.869119 159648.943157 BFGS: 259 16:10:38 -104204.839943 160370.378487 BFGS: 260 16:10:38 -104804.345468 161093.073293 BFGS: 261 16:10:38 -105408.532880 161817.246835 BFGS: 262 16:10:38 -106017.818131 162543.678116 BFGS: 263 16:10:38 -106632.470363 163272.839069 BFGS: 264 16:10:38 -107252.718072 164005.264454 BFGS: 265 16:10:38 -107878.845061 164741.386018 BFGS: 266 16:10:38 -108511.123835 165481.720795 BFGS: 267 16:10:38 -109149.846233 166226.837279 BFGS: 268 16:10:38 -109795.290576 166977.192075 BFGS: 269 16:10:38 -110447.746430 167733.365336 BFGS: 270 16:10:38 -111107.489616 168495.817365 BFGS: 271 16:10:38 -111774.800983 169265.090746 BFGS: 272 16:10:38 -112449.973318 170041.661814 BFGS: 273 16:10:38 -113133.277845 170826.027385 BFGS: 274 16:10:38 -113825.000740 171618.667166 BFGS: 275 16:10:38 -114525.411095 172420.037851 BFGS: 276 16:10:38 -115234.791767 173230.607573 BFGS: 277 16:10:38 -115953.412329 174050.801392 BFGS: 278 16:10:39 -116681.546096 174881.064593 BFGS: 279 16:10:39 -117419.462073 175721.797989 BFGS: 280 16:10:39 -118167.432344 176573.417405 BFGS: 281 16:10:39 -118925.718703 177436.303627 BFGS: 282 16:10:39 -119694.599307 178310.845643 BFGS: 283 16:10:39 -120474.335886 179197.404318 BFGS: 284 16:10:39 -121265.203533 180096.348350 BFGS: 285 16:10:39 -122067.463068 181008.019609 BFGS: 286 16:10:39 -122881.398878 181932.771498 BFGS: 287 16:10:39 -123707.277265 182870.932834 BFGS: 288 16:10:39 -124545.381881 183822.846149 BFGS: 289 16:10:39 -125395.995698 184788.832495 BFGS: 290 16:10:39 -126259.404223 185769.228125 BFGS: 291 16:10:39 -127135.897205 186764.353865 BFGS: 292 16:10:39 -128025.777011 187774.544340 BFGS: 293 16:10:39 -128929.346202 188800.123130 BFGS: 294 16:10:39 -129846.918486 189841.433131 BFGS: 295 16:10:39 -130778.812463 190898.802222 BFGS: 296 16:10:39 -131725.359419 191972.587724 BFGS: 297 16:10:39 -132686.887136 193063.126848 BFGS: 298 16:10:39 -133663.673293 194170.536803 BFGS: 299 16:10:39 -134656.208533 195295.854205 BFGS: 300 16:10:40 -135664.855429 196438.623797 BFGS: 301 16:10:40 -136689.864976 197600.240942 BFGS: 302 16:10:40 -137731.772063 198779.827916 BFGS: 303 16:10:40 -138790.754987 199978.903503 BFGS: 304 16:10:40 -139867.471072 201197.348012 BFGS: 305 16:10:40 -140962.334527 202435.612840 BFGS: 306 16:10:40 -142075.538827 203694.926829 BFGS: 307 16:10:40 -143207.931772 204973.909412 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