element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['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: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 17:25:59 -325.350548 22.018542 BFGS: 1 17:26:00 -372.029860 20.152734 BFGS: 2 17:26:00 -402.913926 16.615754 BFGS: 3 17:26:01 -427.223223 12.336830 BFGS: 4 17:26:01 -452.920936 9.582363 BFGS: 5 17:26:02 -466.510906 10.674395 BFGS: 6 17:26:02 -477.604333 5.899616 BFGS: 7 17:26:03 -484.633358 4.427229 BFGS: 8 17:26:03 -489.038112 3.340225 BFGS: 9 17:26:03 -491.758200 4.064157 BFGS: 10 17:26:04 -494.023708 4.604453 BFGS: 11 17:26:04 -496.120768 4.999397 BFGS: 12 17:26:05 -498.113486 5.283795 BFGS: 13 17:26:05 -500.009471 5.485861 BFGS: 14 17:26:06 -501.800697 5.604793 BFGS: 15 17:26:06 -503.499821 5.655825 BFGS: 16 17:26:06 -505.124039 5.646735 BFGS: 17 17:26:07 -506.697384 5.583746 BFGS: 18 17:26:08 -508.242423 5.485351 BFGS: 19 17:26:08 -509.767444 5.364601 BFGS: 20 17:26:09 -511.271528 5.231752 BFGS: 21 17:26:09 -512.748735 5.096720 BFGS: 22 17:26:10 -514.190858 4.959097 BFGS: 23 17:26:11 -515.594107 4.829282 BFGS: 24 17:26:11 -516.951857 4.698615 BFGS: 25 17:26:11 -518.265373 4.574814 BFGS: 26 17:26:11 -519.534592 4.455720 BFGS: 27 17:26:11 -520.757070 4.338917 BFGS: 28 17:26:11 -521.938347 4.225632 BFGS: 29 17:26:11 -523.078845 4.115939 BFGS: 30 17:26:11 -524.179839 4.009520 BFGS: 31 17:26:11 -525.242480 3.905990 BFGS: 32 17:26:12 -526.267636 3.804959 BFGS: 33 17:26:12 -527.256195 3.709457 BFGS: 34 17:26:12 -528.209900 3.611905 BFGS: 35 17:26:12 -529.127004 3.516158 BFGS: 36 17:26:12 -530.008813 3.425034 BFGS: 37 17:26:13 -530.853605 3.332155 BFGS: 38 17:26:13 -531.664870 3.239381 BFGS: 39 17:26:13 -532.442302 3.149811 BFGS: 40 17:26:13 -533.186761 3.061002 BFGS: 41 17:26:13 -533.899964 2.969801 BFGS: 42 17:26:14 -534.583083 2.878638 BFGS: 43 17:26:14 -535.237954 2.790528 BFGS: 44 17:26:15 -535.866204 2.697235 BFGS: 45 17:26:15 -536.469481 2.607500 BFGS: 46 17:26:16 -537.048948 2.518309 BFGS: 47 17:26:16 -537.606978 2.432123 BFGS: 48 17:26:17 -538.145264 2.345088 BFGS: 49 17:26:17 -538.666093 2.259310 BFGS: 50 17:26:18 -539.171999 2.178698 BFGS: 51 17:26:19 -539.664714 2.097010 BFGS: 52 17:26:21 -540.147550 2.017408 BFGS: 53 17:26:21 -540.622608 1.940742 BFGS: 54 17:26:22 -541.092701 1.867298 BFGS: 55 17:26:23 -541.561045 1.800196 BFGS: 56 17:26:23 -542.029788 1.734609 BFGS: 57 17:26:23 -542.501315 1.672934 BFGS: 58 17:26:24 -542.977980 1.618428 BFGS: 59 17:26:24 -543.458738 1.565534 BFGS: 60 17:26:25 -543.942951 1.516270 BFGS: 61 17:26:25 -544.435947 1.469601 BFGS: 62 17:26:26 -544.941423 1.426633 BFGS: 63 17:26:26 -545.464310 1.397351 BFGS: 64 17:26:27 -546.010367 1.504861 BFGS: 65 17:26:27 -546.588290 1.623634 BFGS: 66 17:26:27 -547.203002 1.748610 BFGS: 67 17:26:28 -547.860825 1.879867 BFGS: 68 17:26:28 -548.571754 2.013775 BFGS: 69 17:26:28 -549.343487 2.148351 BFGS: 70 17:26:29 -550.187261 2.279203 BFGS: 71 17:26:29 -551.111875 2.407310 BFGS: 72 17:26:30 -552.127649 2.518461 BFGS: 73 17:26:30 -553.242272 2.616575 BFGS: 74 17:26:30 -554.459630 2.694481 BFGS: 75 17:26:31 -555.783867 2.750064 BFGS: 76 17:26:31 -557.216866 2.782350 BFGS: 77 17:26:31 -558.759081 2.788439 BFGS: 78 17:26:32 -560.410134 2.769005 BFGS: 79 17:26:32 -562.161428 2.724966 BFGS: 80 17:26:33 -564.007854 2.667022 BFGS: 81 17:26:33 -565.944528 2.891144 BFGS: 82 17:26:33 -567.967879 3.126505 BFGS: 83 17:26:34 -570.076676 3.371685 BFGS: 84 17:26:34 -572.273066 3.625616 BFGS: 85 17:26:34 -574.563669 3.887671 BFGS: 86 17:26:34 -576.962600 4.154264 BFGS: 87 17:26:34 -579.495029 4.433909 BFGS: 88 17:26:34 -582.182136 4.723332 BFGS: 89 17:26:34 -585.069745 5.017707 BFGS: 90 17:26:35 -588.230882 5.330748 BFGS: 91 17:26:35 -591.742818 5.664682 BFGS: 92 17:26:36 -595.717042 6.017971 BFGS: 93 17:26:36 -600.322893 6.389859 BFGS: 94 17:26:37 -605.799851 6.783894 BFGS: 95 17:26:37 -612.436018 7.193985 BFGS: 96 17:26:37 -620.472399 7.578630 BFGS: 97 17:26:38 -629.701343 7.855589 BFGS: 98 17:26:38 -638.251513 7.852618 BFGS: 99 17:26:38 -642.760767 7.549600 BFGS: 100 17:26:38 -644.637254 7.290366 BFGS: 101 17:26:39 -645.992958 7.122865 BFGS: 102 17:26:39 -647.246213 7.009844 BFGS: 103 17:26:39 -648.468496 6.922112 BFGS: 104 17:26:39 -649.678114 6.852053 BFGS: 105 17:26:39 -650.878226 6.787843 BFGS: 106 17:26:40 -652.070406 6.733505 BFGS: 107 17:26:40 -653.254722 6.685062 BFGS: 108 17:26:41 -654.432201 6.644606 BFGS: 109 17:26:41 -655.602869 6.605198 BFGS: 110 17:26:41 -656.765783 6.568595 BFGS: 111 17:26:42 -657.920774 6.534325 BFGS: 112 17:26:42 -659.067994 6.507539 BFGS: 113 17:26:43 -660.207683 6.475425 BFGS: 114 17:26:43 -661.339082 6.445045 BFGS: 115 17:26:43 -662.461649 6.414690 BFGS: 116 17:26:44 -663.575518 6.384653 BFGS: 117 17:26:44 -664.680633 6.354447 BFGS: 118 17:26:45 -665.777112 6.323989 BFGS: 119 17:26:45 -666.865074 6.293082 BFGS: 120 17:26:46 -667.944823 6.264480 BFGS: 121 17:26:46 -669.016890 6.232299 BFGS: 122 17:26:47 -670.080967 6.199454 BFGS: 123 17:26:48 -671.137287 6.165835 BFGS: 124 17:26:48 -672.186099 6.131452 BFGS: 125 17:26:48 -673.227627 6.096276 BFGS: 126 17:26:49 -674.262082 6.060308 BFGS: 127 17:26:49 -675.289656 6.023547 BFGS: 128 17:26:50 -676.310522 5.985998 BFGS: 129 17:26:51 -677.324832 5.947671 BFGS: 130 17:26:51 -678.333175 5.912236 BFGS: 131 17:26:52 -679.337070 5.874039 BFGS: 132 17:26:52 -680.334595 5.833476 BFGS: 133 17:26:53 -681.325787 5.792159 BFGS: 134 17:26:53 -682.310776 5.752959 BFGS: 135 17:26:54 -683.289577 5.710233 BFGS: 136 17:26:54 -684.262190 5.666753 BFGS: 137 17:26:55 -685.228904 5.625483 BFGS: 138 17:26:55 -686.189329 5.580605 BFGS: 139 17:26:56 -687.143775 5.537224 BFGS: 140 17:26:56 -688.092323 5.493698 BFGS: 141 17:26:57 -689.035452 5.447485 BFGS: 142 17:26:57 -689.972327 5.399865 BFGS: 143 17:26:58 -690.903207 5.354902 BFGS: 144 17:26:58 -691.828091 5.306475 BFGS: 145 17:26:59 -692.746824 5.257208 BFGS: 146 17:26:59 -693.659480 5.207548 BFGS: 147 17:27:00 -694.566027 5.157337 BFGS: 148 17:27:00 -695.467817 5.117010 BFGS: 149 17:27:01 -696.364367 5.067171 BFGS: 150 17:27:01 -697.254612 5.017650 BFGS: 151 17:27:01 -698.139381 4.969116 BFGS: 152 17:27:02 -699.019280 4.917428 BFGS: 153 17:27:02 -699.893137 4.864644 BFGS: 154 17:27:02 -700.761328 4.811835 BFGS: 155 17:27:03 -701.623976 4.758717 BFGS: 156 17:27:03 -702.481300 4.705504 BFGS: 157 17:27:03 -703.333513 4.652225 BFGS: 158 17:27:04 -704.181251 4.601925 BFGS: 159 17:27:04 -705.024306 4.549054 BFGS: 160 17:27:05 -705.863213 4.498307 BFGS: 161 17:27:05 -706.698366 4.445731 BFGS: 162 17:27:05 -707.530139 4.393560 BFGS: 163 17:27:06 -708.358944 4.341968 BFGS: 164 17:27:06 -709.185234 4.291055 BFGS: 165 17:27:07 -710.009947 4.244705 BFGS: 166 17:27:07 -710.832965 4.195466 BFGS: 167 17:27:07 -711.655046 4.147277 BFGS: 168 17:27:08 -712.476708 4.100248 BFGS: 169 17:27:08 -713.298452 4.054466 BFGS: 170 17:27:09 -714.120720 4.043441 BFGS: 171 17:27:09 -714.943966 4.055941 BFGS: 172 17:27:10 -715.771106 4.070417 BFGS: 173 17:27:10 -716.608444 4.084014 BFGS: 174 17:27:11 -717.466488 4.101485 BFGS: 175 17:27:11 -718.357805 4.119688 BFGS: 176 17:27:11 -719.297684 4.136441 BFGS: 177 17:27:12 -720.300338 4.147484 BFGS: 178 17:27:12 -721.375473 4.147965 BFGS: 179 17:27:12 -722.526294 4.133935 BFGS: 180 17:27:13 -723.751922 4.103499 BFGS: 181 17:27:13 -725.054518 4.147254 BFGS: 182 17:27:13 -726.412984 4.269557 BFGS: 183 17:27:14 -727.815351 4.407798 BFGS: 184 17:27:14 -729.249416 4.552243 BFGS: 185 17:27:14 -730.699973 4.696977 BFGS: 186 17:27:15 -732.156194 4.841256 BFGS: 187 17:27:15 -733.609892 4.980606 BFGS: 188 17:27:16 -735.056862 5.113331 BFGS: 189 17:27:16 -736.496383 5.241647 BFGS: 190 17:27:16 -737.928951 5.358771 BFGS: 191 17:27:17 -739.358703 5.471087 BFGS: 192 17:27:17 -740.788342 5.578198 BFGS: 193 17:27:18 -742.220696 5.681647 BFGS: 194 17:27:18 -743.658022 5.782158 BFGS: 195 17:27:19 -745.102225 5.880473 BFGS: 196 17:27:19 -746.555253 5.979499 BFGS: 197 17:27:19 -748.018966 6.075287 BFGS: 198 17:27:19 -749.494237 6.178770 BFGS: 199 17:27:19 -750.976752 6.269687 BFGS: 200 17:27:19 -752.477477 6.363389 BFGS: 201 17:27:19 -753.993121 6.458975 BFGS: 202 17:27:19 -755.524095 6.548088 BFGS: 203 17:27:19 -757.085033 6.646223 BFGS: 204 17:27:20 -758.657124 6.743204 BFGS: 205 17:27:20 -760.249478 6.839531 BFGS: 206 17:27:21 -761.865068 6.937413 BFGS: 207 17:27:21 -763.504875 7.027817 BFGS: 208 17:27:21 -765.184899 7.130765 BFGS: 209 17:27:22 -766.891893 7.225528 BFGS: 210 17:27:22 -768.646597 7.325619 BFGS: 211 17:27:23 -770.449179 7.428426 BFGS: 212 17:27:23 -772.312404 7.531448 BFGS: 213 17:27:23 -774.248743 7.636945 BFGS: 214 17:27:24 -776.277513 7.745797 BFGS: 215 17:27:24 -778.423891 7.858686 BFGS: 216 17:27:25 -780.722409 7.976584 BFGS: 217 17:27:25 -783.219327 8.103019 BFGS: 218 17:27:25 -785.972237 8.233896 BFGS: 219 17:27:26 -789.058700 8.374646 BFGS: 220 17:27:26 -792.566802 8.528939 BFGS: 221 17:27:26 -796.602469 8.689781 BFGS: 222 17:27:27 -801.302474 8.870791 BFGS: 223 17:27:27 -806.846124 9.076637 BFGS: 224 17:27:27 -813.454022 9.302892 BFGS: 225 17:27:28 -821.427896 9.555200 BFGS: 226 17:27:28 -831.194509 10.117909 BFGS: 227 17:27:28 -843.301446 11.527389 BFGS: 228 17:27:29 -858.828283 12.531906 BFGS: 229 17:27:29 -876.872890 10.878457 BFGS: 230 17:27:30 -886.868962 9.685517 BFGS: 231 17:27:30 -891.543280 9.181601 BFGS: 232 17:27:30 -894.831242 8.831260 BFGS: 233 17:27:30 -897.467865 8.552745 BFGS: 234 17:27:30 -899.667929 8.332718 BFGS: 235 17:27:30 -901.574253 8.153021 BFGS: 236 17:27:30 -903.275188 8.006004 BFGS: 237 17:27:30 -904.842339 7.885053 BFGS: 238 17:27:31 -906.307495 7.783870 BFGS: 239 17:27:31 -907.704496 7.705345 BFGS: 240 17:27:31 -909.046066 7.640633 BFGS: 241 17:27:31 -910.352035 7.588255 BFGS: 242 17:27:31 -911.627463 7.541427 BFGS: 243 17:27:31 -912.883692 7.503324 BFGS: 244 17:27:31 -914.124617 7.470766 BFGS: 245 17:27:31 -915.356105 7.446437 BFGS: 246 17:27:32 -916.583431 7.424425 BFGS: 247 17:27:32 -917.808478 7.402960 BFGS: 248 17:27:32 -919.034224 7.382525 BFGS: 249 17:27:32 -920.247166 7.361033 BFGS: 250 17:27:32 -921.469412 7.355415 BFGS: 251 17:27:32 -922.577891 7.306279 BFGS: 252 17:27:32 -923.752389 7.286953 BFGS: 253 17:27:33 -924.967872 7.296419 BFGS: 254 17:27:33 -926.170573 7.308916 BFGS: 255 17:27:33 -927.381760 7.334312 BFGS: 256 17:27:33 -928.597481 7.364977 BFGS: 257 17:27:33 -929.822295 7.406100 BFGS: 258 17:27:33 -931.059593 7.452080 BFGS: 259 17:27:33 -932.308636 7.505046 BFGS: 260 17:27:33 -933.571616 7.564553 BFGS: 261 17:27:34 -934.849534 7.632420 BFGS: 262 17:27:34 -936.143653 7.706154 BFGS: 263 17:27:34 -937.455499 7.782255 BFGS: 264 17:27:34 -938.783148 7.861245 BFGS: 265 17:27:34 -940.128714 7.944479 BFGS: 266 17:27:34 -941.491862 8.031034 BFGS: 267 17:27:34 -942.872979 8.120706 BFGS: 268 17:27:34 -944.272157 8.213111 BFGS: 269 17:27:35 -945.689686 8.311182 BFGS: 270 17:27:35 -947.126988 8.411899 BFGS: 271 17:27:35 -948.582815 8.510476 BFGS: 272 17:27:35 -950.057286 8.611319 BFGS: 273 17:27:35 -951.550899 8.715018 BFGS: 274 17:27:35 -953.061918 8.818967 BFGS: 275 17:27:35 -954.591786 8.924524 BFGS: 276 17:27:35 -956.140767 9.037670 BFGS: 277 17:27:35 -957.709074 9.143969 BFGS: 278 17:27:36 -959.296521 9.253253 BFGS: 279 17:27:36 -960.902174 9.363072 BFGS: 280 17:27:36 -962.526435 9.473986 BFGS: 281 17:27:36 -964.169732 9.589893 BFGS: 282 17:27:36 -965.832434 9.703009 BFGS: 283 17:27:36 -967.513705 9.816521 BFGS: 284 17:27:36 -969.213779 9.931031 BFGS: 285 17:27:37 -970.932737 10.046312 BFGS: 286 17:27:37 -972.670643 10.162393 BFGS: 287 17:27:38 -974.427637 10.282510 BFGS: 288 17:27:38 -976.205579 10.400998 BFGS: 289 17:27:39 -978.002035 10.519234 BFGS: 290 17:27:39 -979.817942 10.638517 BFGS: 291 17:27:39 -981.654272 10.762696 BFGS: 292 17:27:40 -983.511335 10.887419 BFGS: 293 17:27:40 -985.387277 11.008243 BFGS: 294 17:27:40 -987.282993 11.130685 BFGS: 295 17:27:40 -989.198355 11.253889 BFGS: 296 17:27:40 -991.133922 11.385424 BFGS: 297 17:27:41 -993.090503 11.511813 BFGS: 298 17:27:41 -995.067762 11.638026 BFGS: 299 17:27:41 -997.064799 11.764790 BFGS: 300 17:27:42 -999.082257 11.895631 BFGS: 301 17:27:42 -1001.120224 12.027842 BFGS: 302 17:27:43 -1003.179502 12.157164 BFGS: 303 17:27:43 -1005.259130 12.286646 BFGS: 304 17:27:43 -1007.359873 12.420421 BFGS: 305 17:27:44 -1009.481164 12.551063 BFGS: 306 17:27:44 -1011.623866 12.682763 BFGS: 307 17:27:45 -1013.787730 12.815423 BFGS: 308 17:27:45 -1015.972997 12.949028 BFGS: 309 17:27:46 -1018.179778 13.083525 BFGS: 310 17:27:46 -1020.408219 13.218897 BFGS: 311 17:27:47 -1022.658465 13.355127 BFGS: 312 17:27:48 -1024.930820 13.495533 BFGS: 313 17:27:48 -1027.225815 13.635958 BFGS: 314 17:27:49 -1029.543685 13.775002 BFGS: 315 17:27:49 -1031.883600 13.914183 BFGS: 316 17:27:50 -1034.246255 14.054369 BFGS: 317 17:27:50 -1036.631662 14.195324 BFGS: 318 17:27:50 -1039.040018 14.337079 BFGS: 319 17:27:50 -1041.471476 14.479593 BFGS: 320 17:27:51 -1043.926323 14.629551 BFGS: 321 17:27:51 -1046.404997 14.776475 BFGS: 322 17:27:51 -1048.909438 14.926767 BFGS: 323 17:27:51 -1051.437821 15.071820 BFGS: 324 17:27:52 -1053.990362 15.217812 BFGS: 325 17:27:52 -1056.566953 15.364337 BFGS: 326 17:27:53 -1059.167812 15.511415 BFGS: 327 17:27:53 -1061.793908 15.665014 BFGS: 328 17:27:54 -1064.445225 15.813628 BFGS: 329 17:27:54 -1067.121093 15.962048 BFGS: 330 17:27:55 -1069.821726 16.110846 BFGS: 331 17:27:55 -1072.547165 16.259811 BFGS: 332 17:27:56 -1075.297491 16.408862 BFGS: 333 17:27:56 -1078.073016 16.561295 BFGS: 334 17:27:57 -1080.874370 16.714675 BFGS: 335 17:27:57 -1083.702100 16.863716 BFGS: 336 17:27:57 -1086.554138 17.012468 BFGS: 337 17:27:58 -1089.430778 17.160659 BFGS: 338 17:27:58 -1092.332044 17.311517 BFGS: 339 17:27:59 -1095.257568 17.464441 BFGS: 340 17:27:59 -1098.208078 17.609554 BFGS: 341 17:28:00 -1101.182570 17.758051 BFGS: 342 17:28:00 -1104.180407 17.900894 BFGS: 343 17:28:01 -1107.201009 18.045703 BFGS: 344 17:28:01 -1110.243984 18.188722 BFGS: 345 17:28:02 -1113.309142 18.326640 BFGS: 346 17:28:02 -1116.394687 18.462054 BFGS: 347 17:28:03 -1119.500509 18.599613 BFGS: 348 17:28:03 -1122.625067 18.734142 BFGS: 349 17:28:03 -1125.766994 18.860987 BFGS: 350 17:28:04 -1128.926594 18.989789 BFGS: 351 17:28:04 -1132.103714 19.111593 BFGS: 352 17:28:04 -1135.294809 19.229774 BFGS: 353 17:28:05 -1138.500164 19.349615 BFGS: 354 17:28:05 -1141.718249 19.460354 BFGS: 355 17:28:05 -1144.948175 19.568209 BFGS: 356 17:28:05 -1148.188627 19.672351 BFGS: 357 17:28:05 -1151.438818 19.780725 BFGS: 358 17:28:05 -1154.699483 19.877181 BFGS: 359 17:28:05 -1157.968247 19.970690 BFGS: 360 17:28:05 -1161.243943 20.060404 BFGS: 361 17:28:05 -1164.526039 20.146581 BFGS: 362 17:28:06 -1167.813975 20.229297 BFGS: 363 17:28:06 -1171.107283 20.308680 BFGS: 364 17:28:06 -1174.405555 20.384863 BFGS: 365 17:28:07 -1177.708541 20.462425 BFGS: 366 17:28:07 -1181.015484 20.531407 BFGS: 367 17:28:07 -1184.327443 20.606946 BFGS: 368 17:28:08 -1187.644623 20.675113 BFGS: 369 17:28:08 -1190.965522 20.737588 BFGS: 370 17:28:08 -1194.290144 20.801005 BFGS: 371 17:28:09 -1197.618618 20.862109 BFGS: 372 17:28:09 -1200.952471 20.921134 BFGS: 373 17:28:10 -1204.289939 20.975228 BFGS: 374 17:28:10 -1207.630459 21.030895 BFGS: 375 17:28:10 -1210.974985 21.081220 BFGS: 376 17:28:11 -1214.322945 21.133786 BFGS: 377 17:28:12 -1217.674625 21.184429 BFGS: 378 17:28:12 -1221.030179 21.231386 BFGS: 379 17:28:13 -1224.388616 21.275967 BFGS: 380 17:28:14 -1227.750396 21.319358 BFGS: 381 17:28:14 -1231.116557 21.375158 BFGS: 382 17:28:15 -1234.487321 21.418457 BFGS: 383 17:28:16 -1237.861695 21.462053 BFGS: 384 17:28:16 -1241.241663 21.505518 BFGS: 385 17:28:17 -1244.626118 21.547305 BFGS: 386 17:28:18 -1248.015174 21.589068 BFGS: 387 17:28:18 -1251.409491 21.629423 BFGS: 388 17:28:19 -1254.809267 21.666872 BFGS: 389 17:28:19 -1258.214598 21.704160 BFGS: 390 17:28:20 -1261.626057 21.741466 BFGS: 391 17:28:20 -1265.044390 21.782495 BFGS: 392 17:28:21 -1268.470654 21.819899 BFGS: 393 17:28:21 -1271.904696 21.861628 BFGS: 394 17:28:21 -1275.347912 21.903272 BFGS: 395 17:28:22 -1278.801268 21.942874 BFGS: 396 17:28:22 -1282.265586 21.987951 BFGS: 397 17:28:22 -1285.743527 22.029939 BFGS: 398 17:28:23 -1289.234266 22.076931 BFGS: 399 17:28:23 -1292.740869 22.133840 BFGS: 400 17:28:23 -1296.261995 22.180350 BFGS: 401 17:28:24 -1299.801468 22.235230 BFGS: 402 17:28:24 -1303.360584 22.287004 BFGS: 403 17:28:25 -1306.938526 22.340099 BFGS: 404 17:28:25 -1310.537664 22.399027 BFGS: 405 17:28:25 -1314.159997 22.465312 BFGS: 406 17:28:26 -1317.808460 22.524786 BFGS: 407 17:28:26 -1321.478513 22.590130 BFGS: 408 17:28:26 -1325.177015 22.664031 BFGS: 409 17:28:27 -1328.902538 22.738123 BFGS: 410 17:28:27 -1332.654521 22.812249 BFGS: 411 17:28:27 -1336.434249 22.889640 BFGS: 412 17:28:28 -1340.243454 22.964917 BFGS: 413 17:28:28 -1344.078816 23.045353 BFGS: 414 17:28:28 -1347.942849 23.124884 BFGS: 415 17:28:28 -1351.831538 23.203843 BFGS: 416 17:28:28 -1355.744812 23.286972 BFGS: 417 17:28:28 -1359.678699 23.362479 BFGS: 418 17:28:29 -1363.632884 23.437858 BFGS: 419 17:28:29 -1367.604271 23.511828 BFGS: 420 17:28:30 -1371.590435 23.590207 BFGS: 421 17:28:30 -1375.586265 23.658653 BFGS: 422 17:28:30 -1379.590341 23.726470 BFGS: 423 17:28:31 -1383.598270 23.786700 BFGS: 424 17:28:31 -1387.608238 23.847019 BFGS: 425 17:28:31 -1391.616767 23.899904 BFGS: 426 17:28:31 -1395.619154 23.943720 BFGS: 427 17:28:31 -1399.611711 23.983482 BFGS: 428 17:28:31 -1403.587734 24.011778 BFGS: 429 17:28:31 -1407.585382 24.042137 BFGS: 430 17:28:31 -1411.620283 24.068437 BFGS: 431 17:28:31 -1415.610738 24.072604 BFGS: 432 17:28:32 -1419.498162 24.060612 BFGS: 433 17:28:32 -1423.358158 24.039346 BFGS: 434 17:28:32 -1427.193576 24.008495 BFGS: 435 17:28:33 -1431.005817 23.977201 BFGS: 436 17:28:33 -1434.799559 23.930755 BFGS: 437 17:28:33 -1438.571730 23.875426 BFGS: 438 17:28:34 -1442.324850 23.821246 BFGS: 439 17:28:34 -1446.059294 23.751860 BFGS: 440 17:28:34 -1449.775201 23.680425 BFGS: 441 17:28:35 -1453.471511 23.596886 BFGS: 442 17:28:35 -1457.149967 23.507737 BFGS: 443 17:28:35 -1460.810150 23.412562 BFGS: 444 17:28:36 -1464.451991 23.315161 BFGS: 445 17:28:36 -1468.076184 23.211544 BFGS: 446 17:28:36 -1471.681674 23.106047 BFGS: 447 17:28:37 -1475.268963 22.989689 BFGS: 448 17:28:37 -1478.835581 22.870124 BFGS: 449 17:28:37 -1482.382768 22.740691 BFGS: 450 17:28:38 -1485.907956 22.608245 BFGS: 451 17:28:38 -1489.410957 22.465716 BFGS: 452 17:28:38 -1492.891139 22.317682 BFGS: 453 17:28:39 -1496.348683 22.167325 BFGS: 454 17:28:39 -1499.782373 22.008027 BFGS: 455 17:28:39 -1503.191975 21.841789 BFGS: 456 17:28:40 -1506.575000 21.673328 BFGS: 457 17:28:40 -1509.934023 21.494940 BFGS: 458 17:28:40 -1513.264380 21.319389 BFGS: 459 17:28:41 -1516.570684 21.132629 BFGS: 460 17:28:41 -1519.846903 20.937354 BFGS: 461 17:28:41 -1523.095006 20.737727 BFGS: 462 17:28:42 -1526.312111 20.528925 BFGS: 463 17:28:42 -1529.498525 20.315756 BFGS: 464 17:28:42 -1532.652597 20.093285 BFGS: 465 17:28:42 -1535.774221 19.864088 BFGS: 466 17:28:43 -1538.861800 19.628686 BFGS: 467 17:28:43 -1541.914768 19.386223 BFGS: 468 17:28:43 -1544.932015 19.137313 BFGS: 469 17:28:44 -1547.912796 18.881281 BFGS: 470 17:28:44 -1550.856482 18.623560 BFGS: 471 17:28:45 -1553.761728 18.353116 BFGS: 472 17:28:45 -1556.628025 18.076649 BFGS: 473 17:28:45 -1559.454591 17.795769 BFGS: 474 17:28:46 -1562.240297 17.505203 BFGS: 475 17:28:46 -1564.984391 17.211032 BFGS: 476 17:28:46 -1567.686067 16.910186 BFGS: 477 17:28:47 -1570.344656 16.598009 BFGS: 478 17:28:47 -1572.959782 16.287239 BFGS: 479 17:28:47 -1575.530808 15.964791 BFGS: 480 17:28:48 -1578.055550 15.631566 BFGS: 481 17:28:48 -1580.533978 15.297063 BFGS: 482 17:28:48 -1582.967160 14.954564 BFGS: 483 17:28:48 -1585.352435 14.604386 BFGS: 484 17:28:49 -1587.691764 14.264838 BFGS: 485 17:28:49 -1589.981685 13.902710 BFGS: 486 17:28:49 -1592.223185 13.528576 BFGS: 487 17:28:49 -1594.414894 13.150495 BFGS: 488 17:28:49 -1596.557655 12.771171 BFGS: 489 17:28:49 -1598.649553 12.376899 BFGS: 490 17:28:49 -1600.690935 11.978540 BFGS: 491 17:28:49 -1602.682296 11.581365 BFGS: 492 17:28:49 -1604.623402 11.171971 BFGS: 493 17:28:49 -1606.516083 10.766466 BFGS: 494 17:28:50 -1608.358993 10.350714 BFGS: 495 17:28:50 -1610.153973 9.937171 BFGS: 496 17:28:50 -1611.902286 9.515791 BFGS: 497 17:28:50 -1613.604336 9.087534 BFGS: 498 17:28:50 -1615.261857 8.661701 BFGS: 499 17:28:50 -1616.876384 8.234320 BFGS: 500 17:28:50 -1618.450748 7.812985 BFGS: 501 17:28:51 -1619.986946 7.380171 BFGS: 502 17:28:51 -1621.489043 6.955029 BFGS: 503 17:28:51 -1622.960594 6.531750 BFGS: 504 17:28:51 -1624.405588 6.119935 BFGS: 505 17:28:51 -1625.827554 5.700390 BFGS: 506 17:28:51 -1627.230399 5.290985 BFGS: 507 17:28:51 -1628.617971 4.956114 BFGS: 508 17:28:52 -1629.994425 5.100533 BFGS: 509 17:28:52 -1631.364381 5.247949 BFGS: 510 17:28:52 -1632.731325 5.402284 BFGS: 511 17:28:52 -1634.098750 5.557394 BFGS: 512 17:28:52 -1635.468878 5.718756 BFGS: 513 17:28:52 -1636.843967 5.876109 BFGS: 514 17:28:52 -1638.223855 6.036236 BFGS: 515 17:28:53 -1639.608118 6.187245 BFGS: 516 17:28:53 -1640.995829 6.341500 BFGS: 517 17:28:53 -1642.383513 6.483004 BFGS: 518 17:28:53 -1643.766724 6.622107 BFGS: 519 17:28:53 -1645.142023 6.739007 BFGS: 520 17:28:53 -1646.501817 6.860116 BFGS: 521 17:28:53 -1647.840757 6.947099 BFGS: 522 17:28:54 -1649.147148 7.035671 BFGS: 523 17:28:54 -1650.416994 7.084850 BFGS: 524 17:28:54 -1651.639388 7.137158 BFGS: 525 17:28:54 -1652.812681 7.143770 BFGS: 526 17:28:54 -1653.927637 7.159974 BFGS: 527 17:28:54 -1654.990059 7.121435 BFGS: 528 17:28:54 -1655.997325 7.115376 BFGS: 529 17:28:55 -1656.963830 7.294334 BFGS: 530 17:28:55 -1657.896871 7.575803 BFGS: 531 17:28:55 -1658.821788 7.898786 BFGS: 532 17:28:55 -1659.749840 8.158487 BFGS: 533 17:28:56 -1660.713487 8.455600 BFGS: 534 17:28:57 -1661.724940 8.671657 BFGS: 535 17:28:57 -1662.812496 8.913135 BFGS: 536 17:28:58 -1663.989097 9.086128 BFGS: 537 17:28:58 -1665.281893 9.265622 BFGS: 538 17:28:59 -1666.702559 9.403078 BFGS: 539 17:28:59 -1668.275527 9.722493 BFGS: 540 17:28:59 -1670.011945 10.249041 BFGS: 541 17:29:00 -1671.925835 10.753102 BFGS: 542 17:29:01 -1674.025505 11.223520 BFGS: 543 17:29:01 -1676.308083 11.678347 BFGS: 544 17:29:01 -1678.777825 12.108039 BFGS: 545 17:29:02 -1681.424909 12.514906 BFGS: 546 17:29:02 -1684.231187 12.914996 BFGS: 547 17:29:03 -1687.187496 13.302351 BFGS: 548 17:29:03 -1690.265724 13.684471 BFGS: 549 17:29:03 -1693.445524 14.054269 BFGS: 550 17:29:04 -1696.678622 14.443426 BFGS: 551 17:29:04 -1699.924559 14.849047 BFGS: 552 17:29:05 -1703.184925 15.255805 BFGS: 553 17:29:05 -1706.452902 15.681720 BFGS: 554 17:29:06 -1709.723183 16.132398 BFGS: 555 17:29:06 -1713.010798 16.595833 BFGS: 556 17:29:07 -1716.292262 17.089754 BFGS: 557 17:29:07 -1719.612151 17.595452 BFGS: 558 17:29:07 -1722.921933 18.134250 BFGS: 559 17:29:08 -1726.312449 18.681088 BFGS: 560 17:29:08 -1729.681928 19.241202 BFGS: 561 17:29:09 -1733.197948 19.849126 BFGS: 562 17:29:09 -1736.740627 20.461428 BFGS: 563 17:29:09 -1740.541602 21.101427 BFGS: 564 17:29:10 -1744.547509 21.756017 BFGS: 565 17:29:10 -1749.035098 22.412536 BFGS: 566 17:29:10 -1754.049095 23.090254 BFGS: 567 17:29:11 -1759.985362 23.781898 BFGS: 568 17:29:11 -1767.061745 24.469726 BFGS: 569 17:29:11 -1776.004957 25.186427 BFGS: 570 17:29:12 -1785.480141 25.694862 BFGS: 571 17:29:12 -1795.856475 25.779092 BFGS: 572 17:29:12 -1807.195615 25.337206 BFGS: 573 17:29:13 -1819.449699 24.474364 BFGS: 574 17:29:13 -1832.141368 23.390662 BFGS: 575 17:29:13 -1843.992214 22.484044 BFGS: 576 17:29:14 -1866.882568 19.145206 BFGS: 577 17:29:14 -1887.841448 16.312769 BFGS: 578 17:29:14 -1909.681303 12.668845 BFGS: 579 17:29:14 -1929.775808 12.193510 BFGS: 580 17:29:15 -1950.935484 12.692067 BFGS: 581 17:29:15 -1971.256335 12.076832 BFGS: 582 17:29:15 -1988.594286 12.138561 BFGS: 583 17:29:16 -2010.098170 11.790416 BFGS: 584 17:29:16 -2029.058599 11.867205 BFGS: 585 17:29:16 -2045.427293 11.950210 BFGS: 586 17:29:16 -2058.371941 12.034263 BFGS: 587 17:29:17 -2067.215173 12.551603 BFGS: 588 17:29:17 -2073.959201 12.821117 BFGS: 589 17:29:18 -2079.370600 12.991704 BFGS: 590 17:29:18 -2083.541075 13.028569 BFGS: 591 17:29:19 -2087.402266 12.567549 BFGS: 592 17:29:19 -2091.117282 11.793951 BFGS: 593 17:29:19 -2094.572604 10.798863 BFGS: 594 17:29:20 -2097.256973 11.803811 BFGS: 595 17:29:20 -2098.713214 11.141487 BFGS: 596 17:29:21 -2099.810378 11.434906 BFGS: 597 17:29:21 -2101.316466 11.590815 BFGS: 598 17:29:22 -2102.765693 11.673330 BFGS: 599 17:29:22 -2104.226055 11.721163 BFGS: 600 17:29:23 -2105.723182 11.755342 BFGS: 601 17:29:23 -2107.272225 11.785252 BFGS: 602 17:29:24 -2108.889632 11.836859 BFGS: 603 17:29:24 -2110.607191 11.898805 BFGS: 604 17:29:25 -2112.470849 11.989257 BFGS: 605 17:29:25 -2114.542238 12.113507 BFGS: 606 17:29:25 -2116.919723 12.277125 BFGS: 607 17:29:26 -2119.689460 12.431441 BFGS: 608 17:29:26 -2122.561051 12.334544 BFGS: 609 17:29:26 -2125.887520 11.816284 BFGS: 610 17:29:27 -2129.987185 11.146870 BFGS: 611 17:29:27 -2133.859945 11.087661 BFGS: 612 17:29:28 -2136.332208 10.754166 BFGS: 613 17:29:28 -2138.205785 10.348715 BFGS: 614 17:29:29 -2139.724544 9.912636 BFGS: 615 17:29:29 -2140.961165 9.439212 BFGS: 616 17:29:29 -2141.971179 8.960860 BFGS: 617 17:29:30 -2142.766783 8.421158 BFGS: 618 17:29:30 -2143.409236 7.911875 BFGS: 619 17:29:30 -2143.976809 7.943664 BFGS: 620 17:29:31 -2144.685538 7.021688 BFGS: 621 17:29:31 -2146.220460 8.396570 BFGS: 622 17:29:31 -2149.461141 7.702063 BFGS: 623 17:29:32 -2152.899287 6.086244 BFGS: 624 17:29:32 -2155.124626 5.109370 BFGS: 625 17:29:32 -2156.905071 4.115500 BFGS: 626 17:29:33 -2158.267311 2.936600 BFGS: 627 17:29:33 -2159.167600 1.631608 BFGS: 628 17:29:34 -2159.492287 0.570526 BFGS: 629 17:29:34 -2159.553157 0.537957 BFGS: 630 17:29:35 -2159.594720 0.223501 BFGS: 631 17:29:35 -2159.601171 0.155159 BFGS: 632 17:29:36 -2159.603757 0.062278 BFGS: 633 17:29:36 -2159.604953 0.047890 BFGS: 634 17:29:36 -2159.605375 0.022280 BFGS: 635 17:29:37 -2159.605449 0.012147 BFGS: 636 17:29:37 -2159.605460 0.006048 BFGS: 637 17:29:37 -2159.605463 0.002145 BFGS: 638 17:29:38 -2159.605464 0.000781 BFGS: 639 17:29:38 -2159.605464 0.000336 BFGS: 640 17:29:38 -2159.605464 0.000096 BFGS: 641 17:29:38 -2159.605464 0.000023 BFGS: 642 17:29:39 -2159.605464 0.000003 BFGS: 643 17:29:39 -2159.605464 0.000001 BFGS: 644 17:29:39 -2159.605464 0.000000 BFGS: 645 17:29:40 -2159.605464 0.000000 BFGS: 646 17:29:40 -2159.605464 0.000000 BFGS: 647 17:29:40 -2159.605464 0.000000 Minimization converged after 647 steps. Maximum force component: 1.5399814749782265e-08 eV/Angstrom Maximum stress component: 1.6219965374540636e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.48019963 0.97451717 0.13842853] [0.01980037 0.02548283 0.63842853] [0.51980037 0.47451717 0.36157147] [0.98019963 0.52548283 0.86157147] [0.13842853 0.48019963 0.97451717] [0.63842853 0.01980037 0.02548283] [0.36157147 0.51980037 0.47451717] [0.86157147 0.98019963 0.52548283] [0.97451717 0.13842853 0.48019963] [0.02548283 0.63842853 0.01980037] [0.47451717 0.36157147 0.51980037] [0.52548283 0.86157147 0.98019963] [0.51980037 0.02548283 0.86157147] [0.98019963 0.97451717 0.36157147] [0.48019963 0.52548283 0.63842853] [0.01980037 0.47451717 0.13842853] [0.86157147 0.51980037 0.02548283] [0.36157147 0.98019963 0.97451717] [0.63842853 0.48019963 0.52548283] [0.13842853 0.01980037 0.47451717] [0.02548283 0.86157147 0.51980037] [0.97451717 0.36157147 0.98019963] [0.52548283 0.63842853 0.48019963] [0.47451717 0.13842853 0.01980037] [0.66768101 0.54198619 0.05163313] [0.83231899 0.45801381 0.55163313] [0.33231899 0.04198619 0.44836687] [0.16768101 0.95801381 0.94836687] [0.05163313 0.66768101 0.54198619] [0.55163313 0.83231899 0.45801381] [0.44836687 0.33231899 0.04198619] [0.94836687 0.16768101 0.95801381] [0.54198619 0.05163313 0.66768101] [0.45801381 0.55163313 0.83231899] [0.04198619 0.44836687 0.33231899] [0.95801381 0.94836687 0.16768101] [0.33231899 0.45801381 0.94836687] [0.16768101 0.54198619 0.44836687] [0.66768101 0.95801381 0.55163313] [0.83231899 0.04198619 0.05163313] [0.94836687 0.33231899 0.45801381] [0.44836687 0.16768101 0.54198619] [0.55163313 0.66768101 0.95801381] [0.05163313 0.83231899 0.04198619] [0.45801381 0.94836687 0.33231899] [0.54198619 0.44836687 0.16768101] [0.95801381 0.55163313 0.66768101] [0.04198619 0.05163313 0.83231899] [0.78782366 0.77987885 0.02176512] [0.71217634 0.22012115 0.52176512] [0.21217634 0.27987885 0.47823488] [0.28782366 0.72012115 0.97823488] [0.02176512 0.78782366 0.77987885] [0.52176512 0.71217634 0.22012115] [0.47823488 0.21217634 0.27987885] [0.97823488 0.28782366 0.72012115] [0.77987885 0.02176512 0.78782366] [0.22012115 0.52176512 0.71217634] [0.27987885 0.47823488 0.21217634] [0.72012115 0.97823488 0.28782366] [0.21217634 0.22012115 0.97823488] [0.28782366 0.77987885 0.47823488] [0.78782366 0.72012115 0.52176512] [0.71217634 0.27987885 0.02176512] [0.97823488 0.21217634 0.22012115] [0.47823488 0.28782366 0.77987885] [0.52176512 0.78782366 0.72012115] [0.02176512 0.71217634 0.27987885] [0.22012115 0.97823488 0.21217634] [0.77987885 0.47823488 0.28782366] [0.72012115 0.52176512 0.78782366] [0.27987885 0.02176512 0.71217634]] cellpar = Cell([[6.380396002919713, 1.983540303257189e-35, 0.0], [-4.863736943847301e-35, 6.380396002919713, 0.0], [0.0, 0.0, 6.380396002919713]]) forces = [[-3.23109688e-09 2.16873189e-09 -1.51623980e-08] [ 3.23109688e-09 -2.16873189e-09 -1.51623980e-08] [ 3.23109688e-09 2.16873189e-09 1.51623980e-08] [-3.23109688e-09 -2.16873189e-09 1.51623980e-08] [-1.51623980e-08 -3.23109688e-09 2.16873189e-09] [-1.51623980e-08 3.23109688e-09 -2.16873189e-09] [ 1.51623980e-08 3.23109688e-09 2.16873189e-09] [ 1.51623980e-08 -3.23109688e-09 -2.16873189e-09] [ 2.16873189e-09 -1.51623980e-08 -3.23109688e-09] [-2.16873189e-09 -1.51623980e-08 3.23109688e-09] [ 2.16873189e-09 1.51623980e-08 3.23109688e-09] [-2.16873189e-09 1.51623980e-08 -3.23109688e-09] [ 3.23109688e-09 -2.16873189e-09 1.51623980e-08] [-3.23109688e-09 2.16873189e-09 1.51623980e-08] [-3.23109688e-09 -2.16873189e-09 -1.51623980e-08] [ 3.23109688e-09 2.16873189e-09 -1.51623980e-08] [ 1.51623980e-08 3.23109688e-09 -2.16873189e-09] [ 1.51623980e-08 -3.23109688e-09 2.16873189e-09] [-1.51623980e-08 -3.23109688e-09 -2.16873189e-09] [-1.51623980e-08 3.23109688e-09 2.16873189e-09] [-2.16873189e-09 1.51623980e-08 3.23109688e-09] [ 2.16873189e-09 1.51623980e-08 -3.23109688e-09] [-2.16873189e-09 -1.51623980e-08 -3.23109688e-09] [ 2.16873189e-09 -1.51623980e-08 3.23109688e-09] [-9.31244676e-09 -5.57320673e-09 1.13384074e-08] [ 9.31244676e-09 5.57320673e-09 1.13384074e-08] [ 9.31244676e-09 -5.57320673e-09 -1.13384074e-08] [-9.31244676e-09 5.57320673e-09 -1.13384074e-08] [ 1.13384074e-08 -9.31244676e-09 -5.57320673e-09] [ 1.13384074e-08 9.31244676e-09 5.57320673e-09] [-1.13384074e-08 9.31244676e-09 -5.57320673e-09] [-1.13384074e-08 -9.31244676e-09 5.57320673e-09] [-5.57320673e-09 1.13384074e-08 -9.31244676e-09] [ 5.57320673e-09 1.13384074e-08 9.31244676e-09] [-5.57320673e-09 -1.13384074e-08 9.31244676e-09] [ 5.57320673e-09 -1.13384074e-08 -9.31244676e-09] [ 9.31244676e-09 5.57320673e-09 -1.13384074e-08] [-9.31244676e-09 -5.57320673e-09 -1.13384074e-08] [-9.31244676e-09 5.57320673e-09 1.13384074e-08] [ 9.31244676e-09 -5.57320673e-09 1.13384074e-08] [-1.13384074e-08 9.31244676e-09 5.57320673e-09] [-1.13384074e-08 -9.31244676e-09 -5.57320673e-09] [ 1.13384074e-08 -9.31244676e-09 5.57320673e-09] [ 1.13384074e-08 9.31244676e-09 -5.57320673e-09] [ 5.57320673e-09 -1.13384074e-08 9.31244676e-09] [-5.57320673e-09 -1.13384074e-08 -9.31244676e-09] [ 5.57320673e-09 1.13384074e-08 -9.31244676e-09] [-5.57320673e-09 1.13384074e-08 9.31244676e-09] [-1.53998147e-08 2.15895442e-09 3.35192344e-09] [ 1.53998147e-08 -2.15895442e-09 3.35192344e-09] [ 1.53998147e-08 2.15895442e-09 -3.35192344e-09] [-1.53998147e-08 -2.15895442e-09 -3.35192344e-09] [ 3.35192344e-09 -1.53998147e-08 2.15895442e-09] [ 3.35192344e-09 1.53998147e-08 -2.15895442e-09] [-3.35192344e-09 1.53998147e-08 2.15895442e-09] [-3.35192344e-09 -1.53998147e-08 -2.15895442e-09] [ 2.15895442e-09 3.35192344e-09 -1.53998147e-08] [-2.15895442e-09 3.35192344e-09 1.53998147e-08] [ 2.15895442e-09 -3.35192344e-09 1.53998147e-08] [-2.15895442e-09 -3.35192344e-09 -1.53998147e-08] [ 1.53998147e-08 -2.15895442e-09 -3.35192344e-09] [-1.53998147e-08 2.15895442e-09 -3.35192344e-09] [-1.53998147e-08 -2.15895442e-09 3.35192344e-09] [ 1.53998147e-08 2.15895442e-09 3.35192344e-09] [-3.35192344e-09 1.53998147e-08 -2.15895442e-09] [-3.35192344e-09 -1.53998147e-08 2.15895442e-09] [ 3.35192344e-09 -1.53998147e-08 -2.15895442e-09] [ 3.35192344e-09 1.53998147e-08 2.15895442e-09] [-2.15895442e-09 -3.35192344e-09 1.53998147e-08] [ 2.15895442e-09 -3.35192344e-09 -1.53998147e-08] [-2.15895442e-09 3.35192344e-09 -1.53998147e-08] [ 2.15895442e-09 3.35192344e-09 1.53998147e-08]] stress = [1.62199654e-10 1.62199654e-10 1.62199654e-10 0.00000000e+00 0.00000000e+00 1.74787211e-61] energy per atom = -29.994520328280018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0