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 11:49:29 -325.350548 22.018542 BFGS: 1 11:49:29 -372.029860 20.152734 BFGS: 2 11:49:29 -402.913926 16.615754 BFGS: 3 11:49:29 -427.223223 12.336830 BFGS: 4 11:49:29 -452.920936 9.582363 BFGS: 5 11:49:29 -466.510906 10.674395 BFGS: 6 11:49:29 -477.604333 5.899616 BFGS: 7 11:49:30 -484.633358 4.427229 BFGS: 8 11:49:30 -489.038112 3.340225 BFGS: 9 11:49:30 -491.758200 4.064157 BFGS: 10 11:49:30 -494.023708 4.604453 BFGS: 11 11:49:31 -496.120768 4.999397 BFGS: 12 11:49:31 -498.113486 5.283795 BFGS: 13 11:49:32 -500.009471 5.485861 BFGS: 14 11:49:32 -501.800697 5.604793 BFGS: 15 11:49:32 -503.499821 5.655825 BFGS: 16 11:49:32 -505.124039 5.646735 BFGS: 17 11:49:33 -506.697384 5.583746 BFGS: 18 11:49:33 -508.242423 5.485351 BFGS: 19 11:49:33 -509.767444 5.364601 BFGS: 20 11:49:33 -511.271528 5.231752 BFGS: 21 11:49:34 -512.748735 5.096720 BFGS: 22 11:49:34 -514.190858 4.959097 BFGS: 23 11:49:34 -515.594107 4.829282 BFGS: 24 11:49:34 -516.951857 4.698615 BFGS: 25 11:49:35 -518.265373 4.574814 BFGS: 26 11:49:35 -519.534592 4.455720 BFGS: 27 11:49:35 -520.757070 4.338917 BFGS: 28 11:49:36 -521.938347 4.225632 BFGS: 29 11:49:36 -523.078845 4.115939 BFGS: 30 11:49:36 -524.179839 4.009520 BFGS: 31 11:49:37 -525.242480 3.905990 BFGS: 32 11:49:37 -526.267636 3.804959 BFGS: 33 11:49:37 -527.256195 3.709457 BFGS: 34 11:49:38 -528.209900 3.611905 BFGS: 35 11:49:38 -529.127004 3.516158 BFGS: 36 11:49:39 -530.008813 3.425034 BFGS: 37 11:49:39 -530.853605 3.332155 BFGS: 38 11:49:40 -531.664870 3.239381 BFGS: 39 11:49:40 -532.442302 3.149811 BFGS: 40 11:49:41 -533.186761 3.061002 BFGS: 41 11:49:42 -533.899964 2.969801 BFGS: 42 11:49:43 -534.583083 2.878638 BFGS: 43 11:49:43 -535.237954 2.790528 BFGS: 44 11:49:44 -535.866204 2.697235 BFGS: 45 11:49:44 -536.469481 2.607500 BFGS: 46 11:49:44 -537.048948 2.518309 BFGS: 47 11:49:45 -537.606978 2.432123 BFGS: 48 11:49:46 -538.145264 2.345088 BFGS: 49 11:49:46 -538.666093 2.259310 BFGS: 50 11:49:47 -539.171999 2.178698 BFGS: 51 11:49:47 -539.664714 2.097010 BFGS: 52 11:49:47 -540.147550 2.017408 BFGS: 53 11:49:48 -540.622608 1.940742 BFGS: 54 11:49:48 -541.092701 1.867298 BFGS: 55 11:49:48 -541.561045 1.800196 BFGS: 56 11:49:48 -542.029788 1.734609 BFGS: 57 11:49:49 -542.501315 1.672934 BFGS: 58 11:49:49 -542.977980 1.618428 BFGS: 59 11:49:49 -543.458738 1.565534 BFGS: 60 11:49:49 -543.942951 1.516270 BFGS: 61 11:49:50 -544.435947 1.469601 BFGS: 62 11:49:50 -544.941423 1.426633 BFGS: 63 11:49:50 -545.464310 1.397351 BFGS: 64 11:49:51 -546.010367 1.504861 BFGS: 65 11:49:51 -546.588290 1.623634 BFGS: 66 11:49:52 -547.203002 1.748610 BFGS: 67 11:49:52 -547.860825 1.879867 BFGS: 68 11:49:53 -548.571754 2.013775 BFGS: 69 11:49:53 -549.343487 2.148351 BFGS: 70 11:49:53 -550.187261 2.279203 BFGS: 71 11:49:53 -551.111875 2.407310 BFGS: 72 11:49:54 -552.127649 2.518461 BFGS: 73 11:49:54 -553.242272 2.616575 BFGS: 74 11:49:54 -554.459630 2.694481 BFGS: 75 11:49:54 -555.783867 2.750064 BFGS: 76 11:49:55 -557.216866 2.782350 BFGS: 77 11:49:55 -558.759081 2.788439 BFGS: 78 11:49:55 -560.410134 2.769005 BFGS: 79 11:49:56 -562.161428 2.724966 BFGS: 80 11:49:56 -564.007854 2.667022 BFGS: 81 11:49:56 -565.944528 2.891144 BFGS: 82 11:49:57 -567.967879 3.126505 BFGS: 83 11:49:57 -570.076676 3.371685 BFGS: 84 11:49:58 -572.273066 3.625616 BFGS: 85 11:49:58 -574.563669 3.887671 BFGS: 86 11:49:59 -576.962600 4.154264 BFGS: 87 11:49:59 -579.495029 4.433909 BFGS: 88 11:49:59 -582.182136 4.723332 BFGS: 89 11:50:00 -585.069745 5.017707 BFGS: 90 11:50:00 -588.230882 5.330748 BFGS: 91 11:50:00 -591.742818 5.664682 BFGS: 92 11:50:01 -595.717042 6.017971 BFGS: 93 11:50:01 -600.322893 6.389859 BFGS: 94 11:50:01 -605.799851 6.783894 BFGS: 95 11:50:02 -612.436018 7.193985 BFGS: 96 11:50:02 -620.472399 7.578630 BFGS: 97 11:50:03 -629.701343 7.855589 BFGS: 98 11:50:03 -638.251513 7.852618 BFGS: 99 11:50:03 -642.760767 7.549600 BFGS: 100 11:50:04 -644.637254 7.290366 BFGS: 101 11:50:04 -645.992958 7.122865 BFGS: 102 11:50:04 -647.246213 7.009844 BFGS: 103 11:50:04 -648.468496 6.922112 BFGS: 104 11:50:05 -649.678114 6.852053 BFGS: 105 11:50:05 -650.878226 6.787843 BFGS: 106 11:50:06 -652.070406 6.733505 BFGS: 107 11:50:07 -653.254722 6.685062 BFGS: 108 11:50:08 -654.432201 6.644606 BFGS: 109 11:50:08 -655.602869 6.605198 BFGS: 110 11:50:09 -656.765783 6.568595 BFGS: 111 11:50:10 -657.920774 6.534325 BFGS: 112 11:50:11 -659.067994 6.507539 BFGS: 113 11:50:11 -660.207683 6.475425 BFGS: 114 11:50:11 -661.339082 6.445045 BFGS: 115 11:50:12 -662.461649 6.414690 BFGS: 116 11:50:13 -663.575518 6.384653 BFGS: 117 11:50:14 -664.680633 6.354447 BFGS: 118 11:50:14 -665.777112 6.323989 BFGS: 119 11:50:15 -666.865074 6.293082 BFGS: 120 11:50:15 -667.944823 6.264480 BFGS: 121 11:50:16 -669.016890 6.232299 BFGS: 122 11:50:16 -670.080967 6.199454 BFGS: 123 11:50:17 -671.137287 6.165835 BFGS: 124 11:50:17 -672.186099 6.131452 BFGS: 125 11:50:17 -673.227627 6.096276 BFGS: 126 11:50:18 -674.262082 6.060308 BFGS: 127 11:50:19 -675.289656 6.023547 BFGS: 128 11:50:19 -676.310522 5.985998 BFGS: 129 11:50:20 -677.324832 5.947671 BFGS: 130 11:50:20 -678.333175 5.912236 BFGS: 131 11:50:21 -679.337070 5.874039 BFGS: 132 11:50:21 -680.334595 5.833476 BFGS: 133 11:50:22 -681.325787 5.792159 BFGS: 134 11:50:23 -682.310776 5.752959 BFGS: 135 11:50:24 -683.289577 5.710233 BFGS: 136 11:50:24 -684.262190 5.666753 BFGS: 137 11:50:25 -685.228904 5.625483 BFGS: 138 11:50:26 -686.189329 5.580605 BFGS: 139 11:50:26 -687.143775 5.537224 BFGS: 140 11:50:27 -688.092323 5.493698 BFGS: 141 11:50:27 -689.035452 5.447485 BFGS: 142 11:50:28 -689.972327 5.399865 BFGS: 143 11:50:29 -690.903207 5.354902 BFGS: 144 11:50:29 -691.828091 5.306475 BFGS: 145 11:50:30 -692.746824 5.257208 BFGS: 146 11:50:30 -693.659480 5.207548 BFGS: 147 11:50:31 -694.566027 5.157337 BFGS: 148 11:50:32 -695.467817 5.117010 BFGS: 149 11:50:32 -696.364367 5.067171 BFGS: 150 11:50:33 -697.254612 5.017650 BFGS: 151 11:50:34 -698.139381 4.969116 BFGS: 152 11:50:34 -699.019280 4.917428 BFGS: 153 11:50:35 -699.893137 4.864644 BFGS: 154 11:50:35 -700.761328 4.811835 BFGS: 155 11:50:36 -701.623976 4.758717 BFGS: 156 11:50:36 -702.481300 4.705504 BFGS: 157 11:50:37 -703.333513 4.652225 BFGS: 158 11:50:38 -704.181251 4.601925 BFGS: 159 11:50:38 -705.024306 4.549054 BFGS: 160 11:50:38 -705.863213 4.498307 BFGS: 161 11:50:39 -706.698366 4.445731 BFGS: 162 11:50:39 -707.530139 4.393560 BFGS: 163 11:50:39 -708.358944 4.341968 BFGS: 164 11:50:40 -709.185234 4.291055 BFGS: 165 11:50:40 -710.009947 4.244705 BFGS: 166 11:50:41 -710.832965 4.195466 BFGS: 167 11:50:41 -711.655046 4.147277 BFGS: 168 11:50:41 -712.476708 4.100248 BFGS: 169 11:50:41 -713.298452 4.054466 BFGS: 170 11:50:41 -714.120720 4.043441 BFGS: 171 11:50:42 -714.943966 4.055941 BFGS: 172 11:50:42 -715.771106 4.070417 BFGS: 173 11:50:42 -716.608444 4.084014 BFGS: 174 11:50:42 -717.466488 4.101485 BFGS: 175 11:50:43 -718.357805 4.119688 BFGS: 176 11:50:43 -719.297684 4.136441 BFGS: 177 11:50:43 -720.300338 4.147484 BFGS: 178 11:50:43 -721.375473 4.147965 BFGS: 179 11:50:44 -722.526294 4.133935 BFGS: 180 11:50:44 -723.751922 4.103499 BFGS: 181 11:50:44 -725.054518 4.147254 BFGS: 182 11:50:44 -726.412984 4.269557 BFGS: 183 11:50:45 -727.815351 4.407798 BFGS: 184 11:50:45 -729.249416 4.552243 BFGS: 185 11:50:45 -730.699973 4.696977 BFGS: 186 11:50:45 -732.156194 4.841256 BFGS: 187 11:50:45 -733.609892 4.980606 BFGS: 188 11:50:45 -735.056862 5.113331 BFGS: 189 11:50:46 -736.496383 5.241647 BFGS: 190 11:50:46 -737.928951 5.358771 BFGS: 191 11:50:47 -739.358703 5.471087 BFGS: 192 11:50:47 -740.788342 5.578198 BFGS: 193 11:50:48 -742.220696 5.681647 BFGS: 194 11:50:48 -743.658022 5.782158 BFGS: 195 11:50:49 -745.102225 5.880473 BFGS: 196 11:50:50 -746.555253 5.979499 BFGS: 197 11:50:50 -748.018966 6.075287 BFGS: 198 11:50:51 -749.494237 6.178770 BFGS: 199 11:50:52 -750.976752 6.269687 BFGS: 200 11:50:52 -752.477477 6.363389 BFGS: 201 11:50:52 -753.993121 6.458975 BFGS: 202 11:50:53 -755.524095 6.548088 BFGS: 203 11:50:53 -757.085033 6.646223 BFGS: 204 11:50:54 -758.657124 6.743204 BFGS: 205 11:50:54 -760.249478 6.839531 BFGS: 206 11:50:54 -761.865068 6.937413 BFGS: 207 11:50:55 -763.504875 7.027817 BFGS: 208 11:50:56 -765.184899 7.130765 BFGS: 209 11:50:57 -766.891893 7.225528 BFGS: 210 11:50:57 -768.646597 7.325619 BFGS: 211 11:50:58 -770.449179 7.428426 BFGS: 212 11:50:59 -772.312404 7.531448 BFGS: 213 11:50:59 -774.248743 7.636945 BFGS: 214 11:51:00 -776.277513 7.745797 BFGS: 215 11:51:01 -778.423891 7.858686 BFGS: 216 11:51:01 -780.722409 7.976584 BFGS: 217 11:51:02 -783.219327 8.103019 BFGS: 218 11:51:02 -785.972237 8.233896 BFGS: 219 11:51:03 -789.058700 8.374646 BFGS: 220 11:51:03 -792.566802 8.528939 BFGS: 221 11:51:04 -796.602469 8.689781 BFGS: 222 11:51:04 -801.302474 8.870791 BFGS: 223 11:51:05 -806.846124 9.076637 BFGS: 224 11:51:05 -813.454022 9.302892 BFGS: 225 11:51:05 -821.427896 9.555200 BFGS: 226 11:51:06 -831.194509 10.117909 BFGS: 227 11:51:06 -843.301446 11.527389 BFGS: 228 11:51:07 -858.828282 12.531906 BFGS: 229 11:51:07 -876.872890 10.878457 BFGS: 230 11:51:08 -886.868962 9.685517 BFGS: 231 11:51:08 -891.543280 9.181601 BFGS: 232 11:51:09 -894.831242 8.831260 BFGS: 233 11:51:09 -897.467865 8.552745 BFGS: 234 11:51:10 -899.667929 8.332718 BFGS: 235 11:51:10 -901.574253 8.153021 BFGS: 236 11:51:11 -903.275188 8.006004 BFGS: 237 11:51:12 -904.842339 7.885053 BFGS: 238 11:51:13 -906.307495 7.783870 BFGS: 239 11:51:14 -907.704496 7.705345 BFGS: 240 11:51:14 -909.046066 7.640633 BFGS: 241 11:51:15 -910.352035 7.588255 BFGS: 242 11:51:15 -911.627463 7.541427 BFGS: 243 11:51:16 -912.883692 7.503324 BFGS: 244 11:51:16 -914.124617 7.470766 BFGS: 245 11:51:17 -915.356105 7.446437 BFGS: 246 11:51:18 -916.583431 7.424425 BFGS: 247 11:51:18 -917.808478 7.402960 BFGS: 248 11:51:18 -919.034224 7.382525 BFGS: 249 11:51:19 -920.247166 7.361033 BFGS: 250 11:51:19 -921.469412 7.355415 BFGS: 251 11:51:20 -922.577891 7.306279 BFGS: 252 11:51:20 -923.752389 7.286953 BFGS: 253 11:51:20 -924.967872 7.296419 BFGS: 254 11:51:21 -926.170573 7.308916 BFGS: 255 11:51:21 -927.381760 7.334312 BFGS: 256 11:51:22 -928.597481 7.364977 BFGS: 257 11:51:22 -929.822295 7.406100 BFGS: 258 11:51:23 -931.059593 7.452080 BFGS: 259 11:51:23 -932.308636 7.505046 BFGS: 260 11:51:24 -933.571616 7.564553 BFGS: 261 11:51:24 -934.849534 7.632420 BFGS: 262 11:51:25 -936.143653 7.706154 BFGS: 263 11:51:25 -937.455499 7.782255 BFGS: 264 11:51:25 -938.783148 7.861245 BFGS: 265 11:51:26 -940.128714 7.944479 BFGS: 266 11:51:26 -941.491862 8.031034 BFGS: 267 11:51:27 -942.872979 8.120706 BFGS: 268 11:51:27 -944.272157 8.213111 BFGS: 269 11:51:28 -945.689686 8.311182 BFGS: 270 11:51:28 -947.126988 8.411899 BFGS: 271 11:51:28 -948.582815 8.510476 BFGS: 272 11:51:29 -950.057286 8.611319 BFGS: 273 11:51:29 -951.550899 8.715018 BFGS: 274 11:51:30 -953.061918 8.818967 BFGS: 275 11:51:30 -954.591786 8.924524 BFGS: 276 11:51:31 -956.140767 9.037670 BFGS: 277 11:51:31 -957.709074 9.143969 BFGS: 278 11:51:32 -959.296521 9.253254 BFGS: 279 11:51:32 -960.902174 9.363072 BFGS: 280 11:51:33 -962.526435 9.473986 BFGS: 281 11:51:33 -964.169732 9.589893 BFGS: 282 11:51:34 -965.832434 9.703009 BFGS: 283 11:51:34 -967.513705 9.816521 BFGS: 284 11:51:35 -969.213779 9.931031 BFGS: 285 11:51:36 -970.932737 10.046312 BFGS: 286 11:51:37 -972.670643 10.162393 BFGS: 287 11:51:37 -974.427637 10.282510 BFGS: 288 11:51:38 -976.205579 10.400998 BFGS: 289 11:51:39 -978.002035 10.519234 BFGS: 290 11:51:39 -979.817942 10.638517 BFGS: 291 11:51:40 -981.654272 10.762696 BFGS: 292 11:51:40 -983.511335 10.887419 BFGS: 293 11:51:40 -985.387277 11.008243 BFGS: 294 11:51:41 -987.282993 11.130685 BFGS: 295 11:51:41 -989.198355 11.253889 BFGS: 296 11:51:42 -991.133922 11.385424 BFGS: 297 11:51:42 -993.090503 11.511813 BFGS: 298 11:51:43 -995.067762 11.638026 BFGS: 299 11:51:43 -997.064799 11.764790 BFGS: 300 11:51:44 -999.082257 11.895631 BFGS: 301 11:51:45 -1001.120224 12.027842 BFGS: 302 11:51:45 -1003.179502 12.157164 BFGS: 303 11:51:46 -1005.259130 12.286646 BFGS: 304 11:51:46 -1007.359873 12.420421 BFGS: 305 11:51:46 -1009.481164 12.551063 BFGS: 306 11:51:47 -1011.623866 12.682763 BFGS: 307 11:51:47 -1013.787730 12.815423 BFGS: 308 11:51:48 -1015.972997 12.949028 BFGS: 309 11:51:48 -1018.179778 13.083525 BFGS: 310 11:51:48 -1020.408219 13.218897 BFGS: 311 11:51:49 -1022.658465 13.355127 BFGS: 312 11:51:50 -1024.930820 13.495533 BFGS: 313 11:51:50 -1027.225815 13.635958 BFGS: 314 11:51:51 -1029.543685 13.775002 BFGS: 315 11:51:51 -1031.883600 13.914183 BFGS: 316 11:51:52 -1034.246255 14.054369 BFGS: 317 11:51:52 -1036.631662 14.195324 BFGS: 318 11:51:53 -1039.040018 14.337079 BFGS: 319 11:51:53 -1041.471476 14.479593 BFGS: 320 11:51:54 -1043.926323 14.629551 BFGS: 321 11:51:55 -1046.404997 14.776475 BFGS: 322 11:51:55 -1048.909438 14.926767 BFGS: 323 11:51:56 -1051.437821 15.071820 BFGS: 324 11:51:56 -1053.990362 15.217812 BFGS: 325 11:51:57 -1056.566953 15.364337 BFGS: 326 11:51:58 -1059.167812 15.511415 BFGS: 327 11:51:58 -1061.793908 15.665014 BFGS: 328 11:51:59 -1064.445225 15.813628 BFGS: 329 11:52:00 -1067.121093 15.962048 BFGS: 330 11:52:01 -1069.821726 16.110846 BFGS: 331 11:52:02 -1072.547165 16.259811 BFGS: 332 11:52:03 -1075.297491 16.408862 BFGS: 333 11:52:03 -1078.073016 16.561295 BFGS: 334 11:52:03 -1080.874371 16.714675 BFGS: 335 11:52:04 -1083.702100 16.863716 BFGS: 336 11:52:04 -1086.554138 17.012468 BFGS: 337 11:52:05 -1089.430778 17.160659 BFGS: 338 11:52:05 -1092.332044 17.311517 BFGS: 339 11:52:05 -1095.257568 17.464441 BFGS: 340 11:52:06 -1098.208078 17.609554 BFGS: 341 11:52:07 -1101.182571 17.758051 BFGS: 342 11:52:07 -1104.180407 17.900894 BFGS: 343 11:52:07 -1107.201009 18.045703 BFGS: 344 11:52:08 -1110.243984 18.188722 BFGS: 345 11:52:08 -1113.309142 18.326640 BFGS: 346 11:52:09 -1116.394687 18.462055 BFGS: 347 11:52:10 -1119.500510 18.599613 BFGS: 348 11:52:10 -1122.625067 18.734142 BFGS: 349 11:52:11 -1125.766994 18.860987 BFGS: 350 11:52:11 -1128.926594 18.989789 BFGS: 351 11:52:12 -1132.103714 19.111593 BFGS: 352 11:52:12 -1135.294809 19.229774 BFGS: 353 11:52:13 -1138.500164 19.349615 BFGS: 354 11:52:13 -1141.718249 19.460354 BFGS: 355 11:52:13 -1144.948176 19.568209 BFGS: 356 11:52:14 -1148.188628 19.672351 BFGS: 357 11:52:14 -1151.438818 19.780725 BFGS: 358 11:52:15 -1154.699483 19.877181 BFGS: 359 11:52:15 -1157.968247 19.970690 BFGS: 360 11:52:16 -1161.243943 20.060404 BFGS: 361 11:52:16 -1164.526039 20.146581 BFGS: 362 11:52:17 -1167.813976 20.229297 BFGS: 363 11:52:18 -1171.107283 20.308680 BFGS: 364 11:52:18 -1174.405555 20.384863 BFGS: 365 11:52:19 -1177.708541 20.462425 BFGS: 366 11:52:19 -1181.015484 20.531407 BFGS: 367 11:52:20 -1184.327443 20.606946 BFGS: 368 11:52:20 -1187.644623 20.675113 BFGS: 369 11:52:21 -1190.965522 20.737588 BFGS: 370 11:52:22 -1194.290144 20.801005 BFGS: 371 11:52:22 -1197.618618 20.862109 BFGS: 372 11:52:23 -1200.952471 20.921134 BFGS: 373 11:52:23 -1204.289939 20.975228 BFGS: 374 11:52:24 -1207.630459 21.030895 BFGS: 375 11:52:25 -1210.974985 21.081220 BFGS: 376 11:52:25 -1214.322946 21.133786 BFGS: 377 11:52:26 -1217.674625 21.184429 BFGS: 378 11:52:26 -1221.030179 21.231386 BFGS: 379 11:52:27 -1224.388616 21.275966 BFGS: 380 11:52:27 -1227.750396 21.319358 BFGS: 381 11:52:28 -1231.116557 21.375158 BFGS: 382 11:52:29 -1234.487321 21.418457 BFGS: 383 11:52:29 -1237.861695 21.462053 BFGS: 384 11:52:29 -1241.241664 21.505518 BFGS: 385 11:52:30 -1244.626118 21.547304 BFGS: 386 11:52:30 -1248.015174 21.589068 BFGS: 387 11:52:31 -1251.409491 21.629423 BFGS: 388 11:52:31 -1254.809267 21.666872 BFGS: 389 11:52:32 -1258.214598 21.704160 BFGS: 390 11:52:33 -1261.626057 21.741466 BFGS: 391 11:52:33 -1265.044390 21.782495 BFGS: 392 11:52:34 -1268.470654 21.819899 BFGS: 393 11:52:34 -1271.904696 21.861628 BFGS: 394 11:52:34 -1275.347912 21.903272 BFGS: 395 11:52:35 -1278.801268 21.942874 BFGS: 396 11:52:36 -1282.265586 21.987951 BFGS: 397 11:52:36 -1285.743527 22.029939 BFGS: 398 11:52:37 -1289.234266 22.076931 BFGS: 399 11:52:37 -1292.740869 22.133840 BFGS: 400 11:52:37 -1296.261994 22.180350 BFGS: 401 11:52:38 -1299.801468 22.235230 BFGS: 402 11:52:38 -1303.360584 22.287004 BFGS: 403 11:52:38 -1306.938526 22.340099 BFGS: 404 11:52:39 -1310.537664 22.399027 BFGS: 405 11:52:40 -1314.159997 22.465312 BFGS: 406 11:52:40 -1317.808460 22.524786 BFGS: 407 11:52:41 -1321.478513 22.590130 BFGS: 408 11:52:41 -1325.177015 22.664031 BFGS: 409 11:52:42 -1328.902537 22.738123 BFGS: 410 11:52:43 -1332.654521 22.812249 BFGS: 411 11:52:43 -1336.434249 22.889640 BFGS: 412 11:52:44 -1340.243454 22.964917 BFGS: 413 11:52:44 -1344.078816 23.045353 BFGS: 414 11:52:45 -1347.942849 23.124884 BFGS: 415 11:52:45 -1351.831538 23.203843 BFGS: 416 11:52:46 -1355.744812 23.286972 BFGS: 417 11:52:46 -1359.678699 23.362479 BFGS: 418 11:52:47 -1363.632884 23.437858 BFGS: 419 11:52:47 -1367.604271 23.511827 BFGS: 420 11:52:48 -1371.590435 23.590207 BFGS: 421 11:52:48 -1375.586265 23.658653 BFGS: 422 11:52:48 -1379.590341 23.726470 BFGS: 423 11:52:49 -1383.598270 23.786700 BFGS: 424 11:52:50 -1387.608238 23.847019 BFGS: 425 11:52:50 -1391.616767 23.899904 BFGS: 426 11:52:51 -1395.619154 23.943720 BFGS: 427 11:52:52 -1399.611711 23.983482 BFGS: 428 11:52:52 -1403.587734 24.011778 BFGS: 429 11:52:53 -1407.585382 24.042137 BFGS: 430 11:52:54 -1411.620283 24.068437 BFGS: 431 11:52:54 -1415.610738 24.072604 BFGS: 432 11:52:55 -1419.498162 24.060612 BFGS: 433 11:52:55 -1423.358158 24.039346 BFGS: 434 11:52:56 -1427.193576 24.008495 BFGS: 435 11:52:56 -1431.005816 23.977200 BFGS: 436 11:52:57 -1434.799558 23.930754 BFGS: 437 11:52:57 -1438.571728 23.875425 BFGS: 438 11:52:58 -1442.324847 23.821245 BFGS: 439 11:52:59 -1446.059290 23.751858 BFGS: 440 11:53:00 -1449.775196 23.680422 BFGS: 441 11:53:00 -1453.471503 23.596884 BFGS: 442 11:53:01 -1457.149957 23.507733 BFGS: 443 11:53:01 -1460.810138 23.412558 BFGS: 444 11:53:02 -1464.451976 23.315156 BFGS: 445 11:53:03 -1468.076166 23.211538 BFGS: 446 11:53:03 -1471.681652 23.106041 BFGS: 447 11:53:04 -1475.268937 22.989681 BFGS: 448 11:53:05 -1478.835551 22.870115 BFGS: 449 11:53:05 -1482.382733 22.740681 BFGS: 450 11:53:06 -1485.907915 22.608233 BFGS: 451 11:53:07 -1489.410910 22.465703 BFGS: 452 11:53:07 -1492.891085 22.317668 BFGS: 453 11:53:08 -1496.348622 22.167309 BFGS: 454 11:53:08 -1499.782304 22.008010 BFGS: 455 11:53:09 -1503.191898 21.841770 BFGS: 456 11:53:09 -1506.574913 21.673306 BFGS: 457 11:53:10 -1509.933927 21.494917 BFGS: 458 11:53:11 -1513.264272 21.319364 BFGS: 459 11:53:11 -1516.570566 21.132602 BFGS: 460 11:53:12 -1519.846772 20.937324 BFGS: 461 11:53:12 -1523.094862 20.737695 BFGS: 462 11:53:13 -1526.311953 20.528890 BFGS: 463 11:53:13 -1529.498351 20.315719 BFGS: 464 11:53:14 -1532.652408 20.093245 BFGS: 465 11:53:14 -1535.774014 19.864045 BFGS: 466 11:53:15 -1538.861575 19.628639 BFGS: 467 11:53:16 -1541.914523 19.386174 BFGS: 468 11:53:17 -1544.931750 19.137260 BFGS: 469 11:53:17 -1547.912508 18.881225 BFGS: 470 11:53:18 -1550.856171 18.623499 BFGS: 471 11:53:18 -1553.761391 18.353052 BFGS: 472 11:53:19 -1556.627662 18.076581 BFGS: 473 11:53:20 -1559.454199 17.795696 BFGS: 474 11:53:20 -1562.239875 17.505126 BFGS: 475 11:53:21 -1564.983938 17.210950 BFGS: 476 11:53:22 -1567.685580 16.910099 BFGS: 477 11:53:22 -1570.344133 16.597917 BFGS: 478 11:53:23 -1572.959221 16.287142 BFGS: 479 11:53:24 -1575.530207 15.964688 BFGS: 480 11:53:24 -1578.054905 15.631457 BFGS: 481 11:53:25 -1580.533288 15.296949 BFGS: 482 11:53:26 -1582.966422 14.954443 BFGS: 483 11:53:26 -1585.351646 14.604258 BFGS: 484 11:53:27 -1587.690920 14.264703 BFGS: 485 11:53:28 -1589.980784 13.902567 BFGS: 486 11:53:28 -1592.222224 13.528427 BFGS: 487 11:53:29 -1594.413869 13.150337 BFGS: 488 11:53:29 -1596.556562 12.771006 BFGS: 489 11:53:30 -1598.648389 12.376725 BFGS: 490 11:53:30 -1600.689695 11.978357 BFGS: 491 11:53:31 -1602.680977 11.581172 BFGS: 492 11:53:31 -1604.621998 11.171769 BFGS: 493 11:53:32 -1606.514590 10.766254 BFGS: 494 11:53:32 -1608.357406 10.350492 BFGS: 495 11:53:32 -1610.152287 9.936938 BFGS: 496 11:53:33 -1611.900495 9.515546 BFGS: 497 11:53:33 -1613.602433 9.087279 BFGS: 498 11:53:34 -1615.259838 8.661433 BFGS: 499 11:53:35 -1616.874243 8.234040 BFGS: 500 11:53:35 -1618.448477 7.812694 BFGS: 501 11:53:36 -1619.984540 7.379867 BFGS: 502 11:53:36 -1621.486496 6.954713 BFGS: 503 11:53:37 -1622.957897 6.531421 BFGS: 504 11:53:37 -1624.402737 6.119594 BFGS: 505 11:53:38 -1625.824542 5.700037 BFGS: 506 11:53:39 -1627.227220 5.290621 BFGS: 507 11:53:39 -1628.614617 4.956013 BFGS: 508 11:53:40 -1629.990892 5.100426 BFGS: 509 11:53:40 -1631.360664 5.247837 BFGS: 510 11:53:41 -1632.727419 5.402166 BFGS: 511 11:53:42 -1634.094651 5.557271 BFGS: 512 11:53:42 -1635.464583 5.718627 BFGS: 513 11:53:43 -1636.839471 5.875973 BFGS: 514 11:53:44 -1638.219158 6.036093 BFGS: 515 11:53:44 -1639.603213 6.187092 BFGS: 516 11:53:45 -1640.990711 6.341336 BFGS: 517 11:53:45 -1642.378179 6.482826 BFGS: 518 11:53:46 -1643.761166 6.621913 BFGS: 519 11:53:47 -1645.136235 6.738792 BFGS: 520 11:53:47 -1646.495785 6.859875 BFGS: 521 11:53:48 -1647.834468 6.946828 BFGS: 522 11:53:48 -1649.140584 7.035362 BFGS: 523 11:53:48 -1650.410134 7.084498 BFGS: 524 11:53:49 -1651.632214 7.136755 BFGS: 525 11:53:50 -1652.805164 7.143308 BFGS: 526 11:53:50 -1653.919759 7.159451 BFGS: 527 11:53:51 -1654.981799 7.120842 BFGS: 528 11:53:52 -1655.988675 7.114722 BFGS: 529 11:53:53 -1656.954787 7.294206 BFGS: 530 11:53:54 -1657.887458 7.575674 BFGS: 531 11:53:54 -1658.812041 7.898655 BFGS: 532 11:53:55 -1659.739821 8.158303 BFGS: 533 11:53:55 -1660.703277 8.455349 BFGS: 534 11:53:55 -1661.714638 8.671280 BFGS: 535 11:53:56 -1662.802220 8.912603 BFGS: 536 11:53:56 -1663.978990 9.085407 BFGS: 537 11:53:57 -1665.272123 9.264687 BFGS: 538 11:53:57 -1666.693331 9.401948 BFGS: 539 11:53:58 -1668.267081 9.722607 BFGS: 540 11:53:59 -1670.004559 10.248852 BFGS: 541 11:53:59 -1671.919821 10.752541 BFGS: 542 11:54:00 -1674.021183 11.222517 BFGS: 543 11:54:00 -1676.305773 11.676844 BFGS: 544 11:54:01 -1678.777830 12.105986 BFGS: 545 11:54:01 -1681.427466 12.512271 BFGS: 546 11:54:02 -1684.236470 12.911763 BFGS: 547 11:54:03 -1687.195616 13.298522 BFGS: 548 11:54:04 -1690.276640 13.680070 BFGS: 549 11:54:04 -1693.459082 14.049340 BFGS: 550 11:54:05 -1696.694199 14.438063 BFGS: 551 11:54:05 -1699.941193 14.843337 BFGS: 552 11:54:06 -1703.201738 15.249867 BFGS: 553 11:54:06 -1706.469283 15.675729 BFGS: 554 11:54:07 -1709.738406 16.126445 BFGS: 555 11:54:08 -1713.024548 16.590068 BFGS: 556 11:54:08 -1716.303758 17.084196 BFGS: 557 11:54:09 -1719.621455 17.590269 BFGS: 558 11:54:09 -1722.928158 18.129378 BFGS: 559 11:54:10 -1726.316037 18.676728 BFGS: 560 11:54:10 -1729.682287 19.237322 BFGS: 561 11:54:11 -1733.195475 19.845706 BFGS: 562 11:54:11 -1736.736692 20.458637 BFGS: 563 11:54:12 -1740.536741 21.099097 BFGS: 564 11:54:12 -1744.543385 21.754332 BFGS: 565 11:54:13 -1749.032753 22.411545 BFGS: 566 11:54:13 -1754.049504 23.090231 BFGS: 567 11:54:14 -1759.989350 23.783193 BFGS: 568 11:54:14 -1767.069350 24.472773 BFGS: 569 11:54:15 -1776.019830 25.191515 BFGS: 570 11:54:15 -1785.487011 25.698889 BFGS: 571 11:54:16 -1795.860596 25.779660 BFGS: 572 11:54:17 -1807.196602 25.336216 BFGS: 573 11:54:17 -1819.443529 24.476786 BFGS: 574 11:54:18 -1832.121161 23.401289 BFGS: 575 11:54:18 -1843.793344 22.535596 BFGS: 576 11:54:19 -1866.388451 19.287984 BFGS: 577 11:54:19 -1887.336372 16.485052 BFGS: 578 11:54:20 -1911.331763 12.625060 BFGS: 579 11:54:20 -1931.162165 12.018476 BFGS: 580 11:54:21 -1951.752741 12.045876 BFGS: 581 11:54:22 -1972.355127 11.977257 BFGS: 582 11:54:22 -1992.303543 11.779612 BFGS: 583 11:54:22 -2011.492007 12.116483 BFGS: 584 11:54:23 -2029.528363 12.355400 BFGS: 585 11:54:23 -2045.583521 12.502425 BFGS: 586 11:54:24 -2058.794580 12.571508 BFGS: 587 11:54:24 -2068.261142 12.638876 BFGS: 588 11:54:25 -2074.952426 12.485562 BFGS: 589 11:54:25 -2079.899572 12.630279 BFGS: 590 11:54:26 -2084.183955 12.849075 BFGS: 591 11:54:26 -2087.978873 12.056320 BFGS: 592 11:54:27 -2091.698101 11.481228 BFGS: 593 11:54:28 -2095.211555 11.037419 BFGS: 594 11:54:28 -2097.661844 11.268379 BFGS: 595 11:54:29 -2098.771170 10.828346 BFGS: 596 11:54:30 -2100.453469 11.351731 BFGS: 597 11:54:30 -2101.746352 11.405736 BFGS: 598 11:54:31 -2103.072521 11.645978 BFGS: 599 11:54:32 -2104.337021 11.785995 BFGS: 600 11:54:32 -2105.632006 11.948446 BFGS: 601 11:54:33 -2106.981781 12.107049 BFGS: 602 11:54:34 -2108.476132 12.277574 BFGS: 603 11:54:35 -2110.194537 12.475821 BFGS: 604 11:54:35 -2112.268192 12.737022 BFGS: 605 11:54:36 -2114.853578 13.092836 BFGS: 606 11:54:36 -2118.054901 13.550111 BFGS: 607 11:54:37 -2121.397548 13.836022 BFGS: 608 11:54:38 -2125.095885 13.766216 BFGS: 609 11:54:39 -2129.317085 13.157820 BFGS: 610 11:54:40 -2133.416595 11.885731 BFGS: 611 11:54:40 -2135.764283 10.826046 BFGS: 612 11:54:41 -2137.448914 10.037290 BFGS: 613 11:54:42 -2138.782958 9.390691 BFGS: 614 11:54:43 -2139.861140 8.883352 BFGS: 615 11:54:43 -2140.741875 8.447363 BFGS: 616 11:54:44 -2141.453711 8.352047 BFGS: 617 11:54:45 -2142.056625 8.391050 BFGS: 618 11:54:46 -2142.616487 8.429918 BFGS: 619 11:54:47 -2143.361931 8.181076 BFGS: 620 11:54:47 -2144.439120 8.711869 BFGS: 621 11:54:48 -2147.166348 10.016373 BFGS: 622 11:54:49 -2151.284399 9.182742 BFGS: 623 11:54:49 -2153.675939 7.576986 BFGS: 624 11:54:50 -2155.491725 6.024754 BFGS: 625 11:54:51 -2156.951392 4.526287 BFGS: 626 11:54:52 -2158.106155 3.081417 BFGS: 627 11:54:53 -2158.931351 1.690111 BFGS: 628 11:54:54 -2159.427902 0.950301 BFGS: 629 11:54:54 -2159.552428 0.445135 BFGS: 630 11:54:55 -2159.574900 0.465663 BFGS: 631 11:54:56 -2159.593840 0.284889 BFGS: 632 11:54:56 -2159.604395 0.063405 BFGS: 633 11:54:57 -2159.604867 0.066127 BFGS: 634 11:54:58 -2159.605425 0.019064 BFGS: 635 11:54:59 -2159.605454 0.009799 BFGS: 636 11:54:59 -2159.605462 0.003628 BFGS: 637 11:55:00 -2159.605463 0.001396 BFGS: 638 11:55:01 -2159.605464 0.000298 BFGS: 639 11:55:01 -2159.605464 0.000077 BFGS: 640 11:55:02 -2159.605464 0.000012 BFGS: 641 11:55:03 -2159.605464 0.000002 BFGS: 642 11:55:04 -2159.605464 0.000000 BFGS: 643 11:55:04 -2159.605464 0.000000 BFGS: 644 11:55:05 -2159.605464 0.000000 BFGS: 645 11:55:06 -2159.605464 0.000000 Minimization converged after 645 steps. Maximum force component: 6.626997498564082e-09 eV/Angstrom Maximum stress component: 4.4751340737861206e-12 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([[6.380396002916797, -3.978725288881772e-35, 0.0], [3.2268627743173003e-35, 6.380396002916797, 0.0], [0.0, 0.0, 6.380396002916797]]) forces = [[-2.30406367e-10 6.56515278e-10 2.41769345e-09] [ 2.30406367e-10 -6.56515278e-10 2.41769345e-09] [ 2.30406367e-10 6.56515278e-10 -2.41769345e-09] [-2.30406367e-10 -6.56515278e-10 -2.41769345e-09] [ 2.41769345e-09 -2.30406367e-10 6.56515278e-10] [ 2.41769345e-09 2.30406367e-10 -6.56515278e-10] [-2.41769345e-09 2.30406367e-10 6.56515278e-10] [-2.41769345e-09 -2.30406367e-10 -6.56515278e-10] [ 6.56515278e-10 2.41769345e-09 -2.30406367e-10] [-6.56515278e-10 2.41769345e-09 2.30406367e-10] [ 6.56515278e-10 -2.41769345e-09 2.30406367e-10] [-6.56515278e-10 -2.41769345e-09 -2.30406367e-10] [ 2.30406367e-10 -6.56515278e-10 -2.41769345e-09] [-2.30406367e-10 6.56515278e-10 -2.41769345e-09] [-2.30406367e-10 -6.56515278e-10 2.41769345e-09] [ 2.30406367e-10 6.56515278e-10 2.41769345e-09] [-2.41769345e-09 2.30406367e-10 -6.56515278e-10] [-2.41769345e-09 -2.30406367e-10 6.56515278e-10] [ 2.41769345e-09 -2.30406367e-10 -6.56515278e-10] [ 2.41769345e-09 2.30406367e-10 6.56515278e-10] [-6.56515278e-10 -2.41769345e-09 2.30406367e-10] [ 6.56515278e-10 -2.41769345e-09 -2.30406367e-10] [-6.56515278e-10 2.41769345e-09 -2.30406367e-10] [ 6.56515278e-10 2.41769345e-09 2.30406367e-10] [-1.96481845e-09 -2.41038962e-09 2.44666825e-11] [ 1.96481845e-09 2.41038962e-09 2.44666825e-11] [ 1.96481845e-09 -2.41038962e-09 -2.44666825e-11] [-1.96481845e-09 2.41038962e-09 -2.44666825e-11] [ 2.44666825e-11 -1.96481845e-09 -2.41038962e-09] [ 2.44666825e-11 1.96481845e-09 2.41038962e-09] [-2.44666825e-11 1.96481845e-09 -2.41038962e-09] [-2.44666825e-11 -1.96481845e-09 2.41038962e-09] [-2.41038962e-09 2.44666825e-11 -1.96481845e-09] [ 2.41038962e-09 2.44666825e-11 1.96481845e-09] [-2.41038962e-09 -2.44666825e-11 1.96481845e-09] [ 2.41038962e-09 -2.44666825e-11 -1.96481845e-09] [ 1.96481845e-09 2.41038962e-09 -2.44666825e-11] [-1.96481845e-09 -2.41038962e-09 -2.44666825e-11] [-1.96481845e-09 2.41038962e-09 2.44666825e-11] [ 1.96481845e-09 -2.41038962e-09 2.44666825e-11] [-2.44666825e-11 1.96481845e-09 2.41038962e-09] [-2.44666825e-11 -1.96481845e-09 -2.41038962e-09] [ 2.44666825e-11 -1.96481845e-09 2.41038962e-09] [ 2.44666825e-11 1.96481845e-09 -2.41038962e-09] [ 2.41038962e-09 -2.44666825e-11 1.96481845e-09] [-2.41038962e-09 -2.44666825e-11 -1.96481845e-09] [ 2.41038962e-09 2.44666825e-11 -1.96481845e-09] [-2.41038962e-09 2.44666825e-11 1.96481845e-09] [ 6.62699750e-09 5.12269551e-10 -5.83463816e-09] [-6.62699750e-09 -5.12269551e-10 -5.83463816e-09] [-6.62699750e-09 5.12269551e-10 5.83463816e-09] [ 6.62699750e-09 -5.12269551e-10 5.83463816e-09] [-5.83463816e-09 6.62699750e-09 5.12269551e-10] [-5.83463816e-09 -6.62699750e-09 -5.12269551e-10] [ 5.83463816e-09 -6.62699750e-09 5.12269551e-10] [ 5.83463816e-09 6.62699750e-09 -5.12269551e-10] [ 5.12269551e-10 -5.83463816e-09 6.62699750e-09] [-5.12269551e-10 -5.83463816e-09 -6.62699750e-09] [ 5.12269551e-10 5.83463816e-09 -6.62699750e-09] [-5.12269551e-10 5.83463816e-09 6.62699750e-09] [-6.62699750e-09 -5.12269551e-10 5.83463816e-09] [ 6.62699750e-09 5.12269551e-10 5.83463816e-09] [ 6.62699750e-09 -5.12269551e-10 -5.83463816e-09] [-6.62699750e-09 5.12269551e-10 -5.83463816e-09] [ 5.83463816e-09 -6.62699750e-09 -5.12269551e-10] [ 5.83463816e-09 6.62699750e-09 5.12269551e-10] [-5.83463816e-09 6.62699750e-09 -5.12269551e-10] [-5.83463816e-09 -6.62699750e-09 5.12269551e-10] [-5.12269551e-10 5.83463816e-09 -6.62699750e-09] [ 5.12269551e-10 5.83463816e-09 6.62699750e-09] [-5.12269551e-10 -5.83463816e-09 6.62699750e-09] [ 5.12269551e-10 -5.83463816e-09 -6.62699750e-09]] stress = [4.47513407e-12 4.47513407e-12 4.47513407e-12 0.00000000e+00 0.00000000e+00 4.13393729e-31] energy per atom = -29.994520328280277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0