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 15:04:50 -325.350548 22.0185 BFGS: 1 15:04:51 -372.029860 20.1527 BFGS: 2 15:04:51 -402.913926 16.6158 BFGS: 3 15:04:51 -427.223223 12.3368 BFGS: 4 15:04:51 -452.920936 9.5824 BFGS: 5 15:04:51 -466.510906 10.6744 BFGS: 6 15:04:51 -477.604333 5.8996 BFGS: 7 15:04:51 -484.633358 4.4272 BFGS: 8 15:04:52 -489.038112 3.3402 BFGS: 9 15:04:52 -491.758200 4.0642 BFGS: 10 15:04:52 -494.023708 4.6045 BFGS: 11 15:04:52 -496.120768 4.9994 BFGS: 12 15:04:52 -498.113486 5.2838 BFGS: 13 15:04:52 -500.009471 5.4859 BFGS: 14 15:04:52 -501.800697 5.6048 BFGS: 15 15:04:52 -503.499821 5.6558 BFGS: 16 15:04:53 -505.124039 5.6467 BFGS: 17 15:04:53 -506.697384 5.5837 BFGS: 18 15:04:53 -508.242423 5.4854 BFGS: 19 15:04:53 -509.767444 5.3646 BFGS: 20 15:04:53 -511.271528 5.2318 BFGS: 21 15:04:53 -512.748735 5.0967 BFGS: 22 15:04:53 -514.190858 4.9591 BFGS: 23 15:04:53 -515.594107 4.8293 BFGS: 24 15:04:53 -516.951857 4.6986 BFGS: 25 15:04:54 -518.265373 4.5748 BFGS: 26 15:04:54 -519.534592 4.4557 BFGS: 27 15:04:54 -520.757070 4.3389 BFGS: 28 15:04:54 -521.938347 4.2256 BFGS: 29 15:04:54 -523.078845 4.1159 BFGS: 30 15:04:55 -524.179839 4.0095 BFGS: 31 15:04:55 -525.242480 3.9060 BFGS: 32 15:04:55 -526.267636 3.8050 BFGS: 33 15:04:55 -527.256195 3.7095 BFGS: 34 15:04:55 -528.209900 3.6119 BFGS: 35 15:04:56 -529.127004 3.5162 BFGS: 36 15:04:56 -530.008813 3.4250 BFGS: 37 15:04:56 -530.853605 3.3322 BFGS: 38 15:04:56 -531.664870 3.2394 BFGS: 39 15:04:56 -532.442302 3.1498 BFGS: 40 15:04:56 -533.186761 3.0610 BFGS: 41 15:04:56 -533.899964 2.9698 BFGS: 42 15:04:57 -534.583083 2.8786 BFGS: 43 15:04:57 -535.237954 2.7905 BFGS: 44 15:04:57 -535.866204 2.6972 BFGS: 45 15:04:57 -536.469481 2.6075 BFGS: 46 15:04:57 -537.048948 2.5183 BFGS: 47 15:04:57 -537.606978 2.4321 BFGS: 48 15:04:58 -538.145264 2.3451 BFGS: 49 15:04:58 -538.666093 2.2593 BFGS: 50 15:04:58 -539.171999 2.1787 BFGS: 51 15:04:58 -539.664714 2.0970 BFGS: 52 15:04:58 -540.147550 2.0174 BFGS: 53 15:04:58 -540.622608 1.9407 BFGS: 54 15:04:59 -541.092701 1.8673 BFGS: 55 15:04:59 -541.561045 1.8002 BFGS: 56 15:04:59 -542.029788 1.7346 BFGS: 57 15:04:59 -542.501315 1.6729 BFGS: 58 15:04:59 -542.977980 1.6184 BFGS: 59 15:04:59 -543.458738 1.5655 BFGS: 60 15:04:59 -543.942951 1.5163 BFGS: 61 15:04:59 -544.435947 1.4696 BFGS: 62 15:04:59 -544.941423 1.4266 BFGS: 63 15:04:59 -545.464310 1.3974 BFGS: 64 15:04:59 -546.010367 1.5049 BFGS: 65 15:04:59 -546.588290 1.6236 BFGS: 66 15:05:00 -547.203002 1.7486 BFGS: 67 15:05:00 -547.860825 1.8799 BFGS: 68 15:05:00 -548.571754 2.0138 BFGS: 69 15:05:00 -549.343487 2.1484 BFGS: 70 15:05:00 -550.187261 2.2792 BFGS: 71 15:05:00 -551.111875 2.4073 BFGS: 72 15:05:00 -552.127649 2.5185 BFGS: 73 15:05:00 -553.242272 2.6166 BFGS: 74 15:05:00 -554.459630 2.6945 BFGS: 75 15:05:00 -555.783867 2.7501 BFGS: 76 15:05:00 -557.216866 2.7823 BFGS: 77 15:05:00 -558.759081 2.7884 BFGS: 78 15:05:00 -560.410134 2.7690 BFGS: 79 15:05:00 -562.161428 2.7250 BFGS: 80 15:05:00 -564.007854 2.6670 BFGS: 81 15:05:00 -565.944528 2.8911 BFGS: 82 15:05:01 -567.967879 3.1265 BFGS: 83 15:05:01 -570.076676 3.3717 BFGS: 84 15:05:01 -572.273066 3.6256 BFGS: 85 15:05:01 -574.563669 3.8877 BFGS: 86 15:05:01 -576.962600 4.1543 BFGS: 87 15:05:01 -579.495029 4.4339 BFGS: 88 15:05:01 -582.182136 4.7233 BFGS: 89 15:05:01 -585.069745 5.0177 BFGS: 90 15:05:01 -588.230882 5.3307 BFGS: 91 15:05:01 -591.742818 5.6647 BFGS: 92 15:05:01 -595.717042 6.0180 BFGS: 93 15:05:01 -600.322893 6.3899 BFGS: 94 15:05:01 -605.799851 6.7839 BFGS: 95 15:05:01 -612.436018 7.1940 BFGS: 96 15:05:01 -620.472399 7.5786 BFGS: 97 15:05:01 -629.701343 7.8556 BFGS: 98 15:05:02 -638.251513 7.8526 BFGS: 99 15:05:02 -642.760767 7.5496 BFGS: 100 15:05:02 -644.637254 7.2904 BFGS: 101 15:05:02 -645.992958 7.1229 BFGS: 102 15:05:02 -647.246213 7.0098 BFGS: 103 15:05:02 -648.468496 6.9221 BFGS: 104 15:05:02 -649.678114 6.8521 BFGS: 105 15:05:02 -650.878226 6.7878 BFGS: 106 15:05:02 -652.070406 6.7335 BFGS: 107 15:05:02 -653.254722 6.6851 BFGS: 108 15:05:02 -654.432201 6.6446 BFGS: 109 15:05:02 -655.602869 6.6052 BFGS: 110 15:05:02 -656.765783 6.5686 BFGS: 111 15:05:02 -657.920774 6.5343 BFGS: 112 15:05:02 -659.067994 6.5075 BFGS: 113 15:05:02 -660.207683 6.4754 BFGS: 114 15:05:03 -661.339082 6.4450 BFGS: 115 15:05:03 -662.461649 6.4147 BFGS: 116 15:05:03 -663.575518 6.3847 BFGS: 117 15:05:03 -664.680633 6.3544 BFGS: 118 15:05:03 -665.777112 6.3240 BFGS: 119 15:05:03 -666.865074 6.2931 BFGS: 120 15:05:03 -667.944823 6.2645 BFGS: 121 15:05:03 -669.016890 6.2323 BFGS: 122 15:05:03 -670.080967 6.1995 BFGS: 123 15:05:03 -671.137287 6.1658 BFGS: 124 15:05:03 -672.186099 6.1315 BFGS: 125 15:05:03 -673.227627 6.0963 BFGS: 126 15:05:04 -674.262082 6.0603 BFGS: 127 15:05:04 -675.289656 6.0235 BFGS: 128 15:05:04 -676.310522 5.9860 BFGS: 129 15:05:04 -677.324832 5.9477 BFGS: 130 15:05:04 -678.333175 5.9122 BFGS: 131 15:05:04 -679.337070 5.8740 BFGS: 132 15:05:04 -680.334595 5.8335 BFGS: 133 15:05:04 -681.325787 5.7922 BFGS: 134 15:05:04 -682.310776 5.7530 BFGS: 135 15:05:04 -683.289577 5.7102 BFGS: 136 15:05:04 -684.262190 5.6668 BFGS: 137 15:05:04 -685.228904 5.6255 BFGS: 138 15:05:04 -686.189329 5.5806 BFGS: 139 15:05:04 -687.143775 5.5372 BFGS: 140 15:05:04 -688.092323 5.4937 BFGS: 141 15:05:04 -689.035452 5.4475 BFGS: 142 15:05:04 -689.972327 5.3999 BFGS: 143 15:05:04 -690.903207 5.3549 BFGS: 144 15:05:05 -691.828091 5.3065 BFGS: 145 15:05:05 -692.746824 5.2572 BFGS: 146 15:05:05 -693.659480 5.2075 BFGS: 147 15:05:05 -694.566027 5.1573 BFGS: 148 15:05:05 -695.467817 5.1170 BFGS: 149 15:05:05 -696.364367 5.0672 BFGS: 150 15:05:05 -697.254612 5.0177 BFGS: 151 15:05:05 -698.139381 4.9691 BFGS: 152 15:05:05 -699.019280 4.9174 BFGS: 153 15:05:05 -699.893137 4.8646 BFGS: 154 15:05:05 -700.761328 4.8118 BFGS: 155 15:05:05 -701.623976 4.7587 BFGS: 156 15:05:05 -702.481300 4.7055 BFGS: 157 15:05:05 -703.333513 4.6522 BFGS: 158 15:05:05 -704.181251 4.6019 BFGS: 159 15:05:05 -705.024306 4.5491 BFGS: 160 15:05:05 -705.863213 4.4983 BFGS: 161 15:05:05 -706.698366 4.4457 BFGS: 162 15:05:06 -707.530139 4.3936 BFGS: 163 15:05:06 -708.358944 4.3420 BFGS: 164 15:05:06 -709.185234 4.2911 BFGS: 165 15:05:06 -710.009947 4.2447 BFGS: 166 15:05:06 -710.832965 4.1955 BFGS: 167 15:05:06 -711.655046 4.1473 BFGS: 168 15:05:06 -712.476708 4.1002 BFGS: 169 15:05:06 -713.298452 4.0545 BFGS: 170 15:05:06 -714.120720 4.0434 BFGS: 171 15:05:06 -714.943966 4.0559 BFGS: 172 15:05:06 -715.771106 4.0704 BFGS: 173 15:05:06 -716.608444 4.0840 BFGS: 174 15:05:06 -717.466488 4.1015 BFGS: 175 15:05:06 -718.357805 4.1197 BFGS: 176 15:05:06 -719.297684 4.1364 BFGS: 177 15:05:06 -720.300338 4.1475 BFGS: 178 15:05:07 -721.375473 4.1480 BFGS: 179 15:05:07 -722.526294 4.1339 BFGS: 180 15:05:07 -723.751922 4.1035 BFGS: 181 15:05:07 -725.054518 4.1473 BFGS: 182 15:05:07 -726.412984 4.2696 BFGS: 183 15:05:07 -727.815351 4.4078 BFGS: 184 15:05:07 -729.249416 4.5522 BFGS: 185 15:05:07 -730.699973 4.6970 BFGS: 186 15:05:07 -732.156194 4.8413 BFGS: 187 15:05:07 -733.609892 4.9806 BFGS: 188 15:05:07 -735.056862 5.1133 BFGS: 189 15:05:07 -736.496383 5.2416 BFGS: 190 15:05:07 -737.928951 5.3588 BFGS: 191 15:05:08 -739.358703 5.4711 BFGS: 192 15:05:08 -740.788342 5.5782 BFGS: 193 15:05:08 -742.220696 5.6816 BFGS: 194 15:05:08 -743.658022 5.7822 BFGS: 195 15:05:08 -745.102225 5.8805 BFGS: 196 15:05:08 -746.555253 5.9795 BFGS: 197 15:05:08 -748.018966 6.0753 BFGS: 198 15:05:08 -749.494237 6.1788 BFGS: 199 15:05:08 -750.976752 6.2697 BFGS: 200 15:05:08 -752.477477 6.3634 BFGS: 201 15:05:08 -753.993121 6.4590 BFGS: 202 15:05:08 -755.524095 6.5481 BFGS: 203 15:05:08 -757.085033 6.6462 BFGS: 204 15:05:08 -758.657124 6.7432 BFGS: 205 15:05:08 -760.249478 6.8395 BFGS: 206 15:05:08 -761.865068 6.9374 BFGS: 207 15:05:08 -763.504875 7.0278 BFGS: 208 15:05:09 -765.184899 7.1308 BFGS: 209 15:05:09 -766.891893 7.2255 BFGS: 210 15:05:09 -768.646597 7.3256 BFGS: 211 15:05:09 -770.449179 7.4284 BFGS: 212 15:05:09 -772.312404 7.5314 BFGS: 213 15:05:09 -774.248743 7.6369 BFGS: 214 15:05:09 -776.277513 7.7458 BFGS: 215 15:05:09 -778.423891 7.8587 BFGS: 216 15:05:09 -780.722409 7.9766 BFGS: 217 15:05:09 -783.219327 8.1030 BFGS: 218 15:05:09 -785.972237 8.2339 BFGS: 219 15:05:09 -789.058700 8.3746 BFGS: 220 15:05:09 -792.566802 8.5289 BFGS: 221 15:05:09 -796.602469 8.6898 BFGS: 222 15:05:09 -801.302474 8.8708 BFGS: 223 15:05:09 -806.846124 9.0766 BFGS: 224 15:05:09 -813.454022 9.3029 BFGS: 225 15:05:09 -821.427896 9.5552 BFGS: 226 15:05:10 -831.194509 10.1179 BFGS: 227 15:05:10 -843.301446 11.5274 BFGS: 228 15:05:10 -858.828282 12.5319 BFGS: 229 15:05:10 -876.872890 10.8785 BFGS: 230 15:05:10 -886.868962 9.6855 BFGS: 231 15:05:10 -891.543280 9.1816 BFGS: 232 15:05:10 -894.831242 8.8313 BFGS: 233 15:05:10 -897.467865 8.5527 BFGS: 234 15:05:10 -899.667929 8.3327 BFGS: 235 15:05:10 -901.574253 8.1530 BFGS: 236 15:05:10 -903.275188 8.0060 BFGS: 237 15:05:10 -904.842339 7.8851 BFGS: 238 15:05:10 -906.307495 7.7839 BFGS: 239 15:05:10 -907.704496 7.7053 BFGS: 240 15:05:10 -909.046066 7.6406 BFGS: 241 15:05:10 -910.352035 7.5883 BFGS: 242 15:05:10 -911.627463 7.5414 BFGS: 243 15:05:11 -912.883692 7.5033 BFGS: 244 15:05:11 -914.124617 7.4708 BFGS: 245 15:05:11 -915.356105 7.4464 BFGS: 246 15:05:11 -916.583431 7.4244 BFGS: 247 15:05:11 -917.808478 7.4030 BFGS: 248 15:05:11 -919.034224 7.3825 BFGS: 249 15:05:11 -920.247166 7.3610 BFGS: 250 15:05:11 -921.469412 7.3554 BFGS: 251 15:05:11 -922.577891 7.3063 BFGS: 252 15:05:11 -923.752389 7.2870 BFGS: 253 15:05:11 -924.967872 7.2964 BFGS: 254 15:05:11 -926.170573 7.3089 BFGS: 255 15:05:11 -927.381760 7.3343 BFGS: 256 15:05:11 -928.597481 7.3650 BFGS: 257 15:05:11 -929.822295 7.4061 BFGS: 258 15:05:11 -931.059593 7.4521 BFGS: 259 15:05:11 -932.308636 7.5050 BFGS: 260 15:05:11 -933.571616 7.5646 BFGS: 261 15:05:11 -934.849534 7.6324 BFGS: 262 15:05:12 -936.143653 7.7062 BFGS: 263 15:05:12 -937.455499 7.7823 BFGS: 264 15:05:12 -938.783148 7.8612 BFGS: 265 15:05:12 -940.128714 7.9445 BFGS: 266 15:05:12 -941.491862 8.0310 BFGS: 267 15:05:12 -942.872979 8.1207 BFGS: 268 15:05:12 -944.272157 8.2131 BFGS: 269 15:05:12 -945.689686 8.3112 BFGS: 270 15:05:12 -947.126988 8.4119 BFGS: 271 15:05:12 -948.582815 8.5105 BFGS: 272 15:05:12 -950.057286 8.6113 BFGS: 273 15:05:12 -951.550899 8.7150 BFGS: 274 15:05:12 -953.061918 8.8190 BFGS: 275 15:05:12 -954.591786 8.9245 BFGS: 276 15:05:12 -956.140767 9.0377 BFGS: 277 15:05:12 -957.709074 9.1440 BFGS: 278 15:05:12 -959.296521 9.2533 BFGS: 279 15:05:12 -960.902174 9.3631 BFGS: 280 15:05:13 -962.526435 9.4740 BFGS: 281 15:05:13 -964.169732 9.5899 BFGS: 282 15:05:13 -965.832434 9.7030 BFGS: 283 15:05:13 -967.513705 9.8165 BFGS: 284 15:05:13 -969.213779 9.9310 BFGS: 285 15:05:13 -970.932737 10.0463 BFGS: 286 15:05:13 -972.670643 10.1624 BFGS: 287 15:05:13 -974.427637 10.2825 BFGS: 288 15:05:13 -976.205579 10.4010 BFGS: 289 15:05:13 -978.002035 10.5192 BFGS: 290 15:05:13 -979.817942 10.6385 BFGS: 291 15:05:13 -981.654272 10.7627 BFGS: 292 15:05:13 -983.511335 10.8874 BFGS: 293 15:05:13 -985.387277 11.0082 BFGS: 294 15:05:13 -987.282993 11.1307 BFGS: 295 15:05:13 -989.198355 11.2539 BFGS: 296 15:05:13 -991.133922 11.3854 BFGS: 297 15:05:14 -993.090503 11.5118 BFGS: 298 15:05:14 -995.067762 11.6380 BFGS: 299 15:05:14 -997.064799 11.7648 BFGS: 300 15:05:14 -999.082257 11.8956 BFGS: 301 15:05:14 -1001.120224 12.0278 BFGS: 302 15:05:14 -1003.179502 12.1572 BFGS: 303 15:05:14 -1005.259130 12.2866 BFGS: 304 15:05:14 -1007.359873 12.4204 BFGS: 305 15:05:14 -1009.481164 12.5511 BFGS: 306 15:05:14 -1011.623866 12.6828 BFGS: 307 15:05:14 -1013.787730 12.8154 BFGS: 308 15:05:14 -1015.972997 12.9490 BFGS: 309 15:05:14 -1018.179778 13.0835 BFGS: 310 15:05:14 -1020.408219 13.2189 BFGS: 311 15:05:14 -1022.658465 13.3551 BFGS: 312 15:05:14 -1024.930820 13.4955 BFGS: 313 15:05:14 -1027.225815 13.6360 BFGS: 314 15:05:14 -1029.543685 13.7750 BFGS: 315 15:05:15 -1031.883600 13.9142 BFGS: 316 15:05:15 -1034.246255 14.0544 BFGS: 317 15:05:15 -1036.631662 14.1953 BFGS: 318 15:05:15 -1039.040018 14.3371 BFGS: 319 15:05:15 -1041.471476 14.4796 BFGS: 320 15:05:15 -1043.926323 14.6296 BFGS: 321 15:05:15 -1046.404997 14.7765 BFGS: 322 15:05:15 -1048.909438 14.9268 BFGS: 323 15:05:15 -1051.437821 15.0718 BFGS: 324 15:05:15 -1053.990362 15.2178 BFGS: 325 15:05:15 -1056.566953 15.3643 BFGS: 326 15:05:15 -1059.167812 15.5114 BFGS: 327 15:05:15 -1061.793908 15.6650 BFGS: 328 15:05:15 -1064.445225 15.8136 BFGS: 329 15:05:15 -1067.121093 15.9620 BFGS: 330 15:05:15 -1069.821726 16.1108 BFGS: 331 15:05:16 -1072.547165 16.2598 BFGS: 332 15:05:16 -1075.297491 16.4089 BFGS: 333 15:05:16 -1078.073016 16.5613 BFGS: 334 15:05:16 -1080.874371 16.7147 BFGS: 335 15:05:16 -1083.702100 16.8637 BFGS: 336 15:05:16 -1086.554138 17.0125 BFGS: 337 15:05:16 -1089.430778 17.1607 BFGS: 338 15:05:16 -1092.332044 17.3115 BFGS: 339 15:05:16 -1095.257568 17.4644 BFGS: 340 15:05:16 -1098.208078 17.6096 BFGS: 341 15:05:16 -1101.182571 17.7581 BFGS: 342 15:05:16 -1104.180407 17.9009 BFGS: 343 15:05:16 -1107.201009 18.0457 BFGS: 344 15:05:16 -1110.243984 18.1887 BFGS: 345 15:05:16 -1113.309142 18.3266 BFGS: 346 15:05:16 -1116.394687 18.4621 BFGS: 347 15:05:17 -1119.500510 18.5996 BFGS: 348 15:05:17 -1122.625067 18.7341 BFGS: 349 15:05:17 -1125.766994 18.8610 BFGS: 350 15:05:17 -1128.926594 18.9898 BFGS: 351 15:05:17 -1132.103714 19.1116 BFGS: 352 15:05:17 -1135.294809 19.2298 BFGS: 353 15:05:17 -1138.500164 19.3496 BFGS: 354 15:05:17 -1141.718249 19.4604 BFGS: 355 15:05:17 -1144.948176 19.5682 BFGS: 356 15:05:17 -1148.188628 19.6724 BFGS: 357 15:05:17 -1151.438818 19.7807 BFGS: 358 15:05:17 -1154.699483 19.8772 BFGS: 359 15:05:17 -1157.968247 19.9707 BFGS: 360 15:05:17 -1161.243943 20.0604 BFGS: 361 15:05:17 -1164.526039 20.1466 BFGS: 362 15:05:17 -1167.813976 20.2293 BFGS: 363 15:05:18 -1171.107283 20.3087 BFGS: 364 15:05:18 -1174.405555 20.3849 BFGS: 365 15:05:18 -1177.708541 20.4624 BFGS: 366 15:05:18 -1181.015484 20.5314 BFGS: 367 15:05:18 -1184.327443 20.6069 BFGS: 368 15:05:18 -1187.644623 20.6751 BFGS: 369 15:05:18 -1190.965522 20.7376 BFGS: 370 15:05:18 -1194.290144 20.8010 BFGS: 371 15:05:19 -1197.618618 20.8621 BFGS: 372 15:05:19 -1200.952471 20.9211 BFGS: 373 15:05:19 -1204.289939 20.9752 BFGS: 374 15:05:19 -1207.630459 21.0309 BFGS: 375 15:05:19 -1210.974985 21.0812 BFGS: 376 15:05:20 -1214.322946 21.1338 BFGS: 377 15:05:20 -1217.674625 21.1844 BFGS: 378 15:05:20 -1221.030179 21.2314 BFGS: 379 15:05:20 -1224.388616 21.2760 BFGS: 380 15:05:20 -1227.750396 21.3194 BFGS: 381 15:05:21 -1231.116557 21.3752 BFGS: 382 15:05:21 -1234.487321 21.4185 BFGS: 383 15:05:21 -1237.861695 21.4621 BFGS: 384 15:05:21 -1241.241664 21.5055 BFGS: 385 15:05:22 -1244.626118 21.5473 BFGS: 386 15:05:22 -1248.015174 21.5891 BFGS: 387 15:05:22 -1251.409491 21.6294 BFGS: 388 15:05:23 -1254.809267 21.6669 BFGS: 389 15:05:23 -1258.214598 21.7042 BFGS: 390 15:05:24 -1261.626057 21.7415 BFGS: 391 15:05:24 -1265.044390 21.7825 BFGS: 392 15:05:24 -1268.470654 21.8199 BFGS: 393 15:05:25 -1271.904696 21.8616 BFGS: 394 15:05:25 -1275.347912 21.9033 BFGS: 395 15:05:26 -1278.801268 21.9429 BFGS: 396 15:05:27 -1282.265586 21.9880 BFGS: 397 15:05:28 -1285.743527 22.0299 BFGS: 398 15:05:28 -1289.234266 22.0769 BFGS: 399 15:05:28 -1292.740869 22.1338 BFGS: 400 15:05:28 -1296.261994 22.1803 BFGS: 401 15:05:29 -1299.801468 22.2352 BFGS: 402 15:05:29 -1303.360584 22.2870 BFGS: 403 15:05:29 -1306.938526 22.3401 BFGS: 404 15:05:29 -1310.537664 22.3990 BFGS: 405 15:05:30 -1314.159997 22.4653 BFGS: 406 15:05:30 -1317.808460 22.5248 BFGS: 407 15:05:31 -1321.478513 22.5901 BFGS: 408 15:05:31 -1325.177015 22.6640 BFGS: 409 15:05:32 -1328.902537 22.7381 BFGS: 410 15:05:32 -1332.654521 22.8122 BFGS: 411 15:05:32 -1336.434249 22.8896 BFGS: 412 15:05:33 -1340.243454 22.9649 BFGS: 413 15:05:33 -1344.078816 23.0454 BFGS: 414 15:05:34 -1347.942849 23.1249 BFGS: 415 15:05:34 -1351.831538 23.2038 BFGS: 416 15:05:35 -1355.744812 23.2870 BFGS: 417 15:05:35 -1359.678699 23.3625 BFGS: 418 15:05:35 -1363.632884 23.4379 BFGS: 419 15:05:36 -1367.604271 23.5118 BFGS: 420 15:05:36 -1371.590435 23.5902 BFGS: 421 15:05:36 -1375.586265 23.6587 BFGS: 422 15:05:36 -1379.590341 23.7265 BFGS: 423 15:05:37 -1383.598270 23.7867 BFGS: 424 15:05:37 -1387.608238 23.8470 BFGS: 425 15:05:37 -1391.616767 23.8999 BFGS: 426 15:05:38 -1395.619154 23.9437 BFGS: 427 15:05:38 -1399.611711 23.9835 BFGS: 428 15:05:38 -1403.587734 24.0118 BFGS: 429 15:05:39 -1407.585382 24.0421 BFGS: 430 15:05:39 -1411.620283 24.0684 BFGS: 431 15:05:39 -1415.610738 24.0726 BFGS: 432 15:05:40 -1419.498162 24.0606 BFGS: 433 15:05:40 -1423.358158 24.0393 BFGS: 434 15:05:40 -1427.193576 24.0085 BFGS: 435 15:05:41 -1431.005816 23.9772 BFGS: 436 15:05:41 -1434.799558 23.9308 BFGS: 437 15:05:42 -1438.571728 23.8754 BFGS: 438 15:05:42 -1442.324847 23.8212 BFGS: 439 15:05:43 -1446.059290 23.7519 BFGS: 440 15:05:43 -1449.775196 23.6804 BFGS: 441 15:05:43 -1453.471503 23.5969 BFGS: 442 15:05:44 -1457.149957 23.5077 BFGS: 443 15:05:44 -1460.810138 23.4126 BFGS: 444 15:05:44 -1464.451976 23.3152 BFGS: 445 15:05:45 -1468.076166 23.2115 BFGS: 446 15:05:45 -1471.681652 23.1060 BFGS: 447 15:05:45 -1475.268937 22.9897 BFGS: 448 15:05:46 -1478.835551 22.8701 BFGS: 449 15:05:46 -1482.382733 22.7407 BFGS: 450 15:05:46 -1485.907915 22.6082 BFGS: 451 15:05:46 -1489.410910 22.4657 BFGS: 452 15:05:46 -1492.891085 22.3177 BFGS: 453 15:05:46 -1496.348622 22.1673 BFGS: 454 15:05:46 -1499.782304 22.0080 BFGS: 455 15:05:47 -1503.191898 21.8418 BFGS: 456 15:05:47 -1506.574913 21.6733 BFGS: 457 15:05:47 -1509.933927 21.4949 BFGS: 458 15:05:47 -1513.264272 21.3194 BFGS: 459 15:05:47 -1516.570566 21.1326 BFGS: 460 15:05:47 -1519.846772 20.9373 BFGS: 461 15:05:48 -1523.094862 20.7377 BFGS: 462 15:05:48 -1526.311953 20.5289 BFGS: 463 15:05:48 -1529.498351 20.3157 BFGS: 464 15:05:49 -1532.652408 20.0932 BFGS: 465 15:05:49 -1535.774014 19.8640 BFGS: 466 15:05:49 -1538.861575 19.6286 BFGS: 467 15:05:49 -1541.914523 19.3862 BFGS: 468 15:05:49 -1544.931750 19.1373 BFGS: 469 15:05:50 -1547.912508 18.8812 BFGS: 470 15:05:50 -1550.856171 18.6235 BFGS: 471 15:05:50 -1553.761391 18.3531 BFGS: 472 15:05:50 -1556.627662 18.0766 BFGS: 473 15:05:50 -1559.454199 17.7957 BFGS: 474 15:05:51 -1562.239875 17.5051 BFGS: 475 15:05:51 -1564.983938 17.2110 BFGS: 476 15:05:51 -1567.685580 16.9101 BFGS: 477 15:05:51 -1570.344133 16.5979 BFGS: 478 15:05:51 -1572.959221 16.2871 BFGS: 479 15:05:51 -1575.530207 15.9647 BFGS: 480 15:05:52 -1578.054905 15.6315 BFGS: 481 15:05:52 -1580.533288 15.2969 BFGS: 482 15:05:52 -1582.966422 14.9544 BFGS: 483 15:05:52 -1585.351646 14.6043 BFGS: 484 15:05:52 -1587.690920 14.2647 BFGS: 485 15:05:52 -1589.980784 13.9026 BFGS: 486 15:05:53 -1592.222224 13.5284 BFGS: 487 15:05:53 -1594.413869 13.1503 BFGS: 488 15:05:53 -1596.556562 12.7710 BFGS: 489 15:05:53 -1598.648389 12.3767 BFGS: 490 15:05:53 -1600.689695 11.9784 BFGS: 491 15:05:54 -1602.680977 11.5812 BFGS: 492 15:05:54 -1604.621998 11.1718 BFGS: 493 15:05:54 -1606.514590 10.7663 BFGS: 494 15:05:54 -1608.357406 10.3505 BFGS: 495 15:05:54 -1610.152287 9.9369 BFGS: 496 15:05:54 -1611.900495 9.5155 BFGS: 497 15:05:55 -1613.602433 9.0873 BFGS: 498 15:05:55 -1615.259838 8.6614 BFGS: 499 15:05:55 -1616.874243 8.2340 BFGS: 500 15:05:55 -1618.448477 7.8127 BFGS: 501 15:05:55 -1619.984540 7.3799 BFGS: 502 15:05:56 -1621.486496 6.9547 BFGS: 503 15:05:56 -1622.957897 6.5314 BFGS: 504 15:05:56 -1624.402737 6.1196 BFGS: 505 15:05:56 -1625.824542 5.7000 BFGS: 506 15:05:56 -1627.227220 5.2906 BFGS: 507 15:05:57 -1628.614617 4.9560 BFGS: 508 15:05:57 -1629.990892 5.1004 BFGS: 509 15:05:57 -1631.360664 5.2478 BFGS: 510 15:05:58 -1632.727419 5.4022 BFGS: 511 15:05:58 -1634.094651 5.5573 BFGS: 512 15:05:59 -1635.464583 5.7186 BFGS: 513 15:05:59 -1636.839471 5.8760 BFGS: 514 15:05:59 -1638.219158 6.0361 BFGS: 515 15:05:59 -1639.603213 6.1871 BFGS: 516 15:05:59 -1640.990711 6.3413 BFGS: 517 15:06:00 -1642.378179 6.4828 BFGS: 518 15:06:00 -1643.761166 6.6219 BFGS: 519 15:06:00 -1645.136235 6.7388 BFGS: 520 15:06:00 -1646.495785 6.8599 BFGS: 521 15:06:00 -1647.834468 6.9468 BFGS: 522 15:06:00 -1649.140584 7.0354 BFGS: 523 15:06:00 -1650.410134 7.0845 BFGS: 524 15:06:01 -1651.632214 7.1368 BFGS: 525 15:06:01 -1652.805164 7.1433 BFGS: 526 15:06:01 -1653.919759 7.1595 BFGS: 527 15:06:01 -1654.981799 7.1208 BFGS: 528 15:06:01 -1655.988675 7.1147 BFGS: 529 15:06:01 -1656.954787 7.2942 BFGS: 530 15:06:02 -1657.887458 7.5757 BFGS: 531 15:06:02 -1658.812041 7.8987 BFGS: 532 15:06:02 -1659.739821 8.1583 BFGS: 533 15:06:02 -1660.703277 8.4553 BFGS: 534 15:06:02 -1661.714638 8.6713 BFGS: 535 15:06:03 -1662.802220 8.9126 BFGS: 536 15:06:03 -1663.978990 9.0854 BFGS: 537 15:06:03 -1665.272123 9.2647 BFGS: 538 15:06:04 -1666.693331 9.4019 BFGS: 539 15:06:04 -1668.267081 9.7226 BFGS: 540 15:06:04 -1670.004559 10.2489 BFGS: 541 15:06:05 -1671.919821 10.7525 BFGS: 542 15:06:05 -1674.021183 11.2225 BFGS: 543 15:06:05 -1676.305773 11.6768 BFGS: 544 15:06:06 -1678.777830 12.1060 BFGS: 545 15:06:06 -1681.427466 12.5123 BFGS: 546 15:06:07 -1684.236470 12.9118 BFGS: 547 15:06:07 -1687.195616 13.2985 BFGS: 548 15:06:07 -1690.276640 13.6801 BFGS: 549 15:06:08 -1693.459082 14.0493 BFGS: 550 15:06:08 -1696.694199 14.4381 BFGS: 551 15:06:08 -1699.941193 14.8433 BFGS: 552 15:06:09 -1703.201738 15.2499 BFGS: 553 15:06:09 -1706.469283 15.6757 BFGS: 554 15:06:09 -1709.738406 16.1264 BFGS: 555 15:06:10 -1713.024548 16.5901 BFGS: 556 15:06:10 -1716.303758 17.0842 BFGS: 557 15:06:10 -1719.621455 17.5903 BFGS: 558 15:06:11 -1722.928158 18.1294 BFGS: 559 15:06:11 -1726.316037 18.6767 BFGS: 560 15:06:12 -1729.682287 19.2373 BFGS: 561 15:06:12 -1733.195475 19.8457 BFGS: 562 15:06:12 -1736.736692 20.4586 BFGS: 563 15:06:13 -1740.536741 21.0991 BFGS: 564 15:06:13 -1744.543385 21.7543 BFGS: 565 15:06:13 -1749.032753 22.4115 BFGS: 566 15:06:14 -1754.049504 23.0902 BFGS: 567 15:06:14 -1759.989350 23.7832 BFGS: 568 15:06:14 -1767.069350 24.4728 BFGS: 569 15:06:15 -1776.019830 25.1915 BFGS: 570 15:06:15 -1785.487011 25.6989 BFGS: 571 15:06:15 -1795.860596 25.7797 BFGS: 572 15:06:16 -1807.196602 25.3362 BFGS: 573 15:06:16 -1819.443529 24.4768 BFGS: 574 15:06:16 -1832.121161 23.4013 BFGS: 575 15:06:17 -1843.793344 22.5356 BFGS: 576 15:06:17 -1866.388451 19.2880 BFGS: 577 15:06:18 -1887.336372 16.4851 BFGS: 578 15:06:18 -1911.331763 12.6251 BFGS: 579 15:06:18 -1931.162165 12.0185 BFGS: 580 15:06:19 -1951.752741 12.0459 BFGS: 581 15:06:19 -1972.355127 11.9773 BFGS: 582 15:06:20 -1992.303543 11.7796 BFGS: 583 15:06:20 -2011.492007 12.1165 BFGS: 584 15:06:21 -2029.528363 12.3554 BFGS: 585 15:06:21 -2045.583521 12.5024 BFGS: 586 15:06:21 -2058.794580 12.5715 BFGS: 587 15:06:22 -2068.261142 12.6389 BFGS: 588 15:06:22 -2074.952426 12.4856 BFGS: 589 15:06:22 -2079.899572 12.6303 BFGS: 590 15:06:23 -2084.183955 12.8491 BFGS: 591 15:06:23 -2087.978873 12.0563 BFGS: 592 15:06:24 -2091.698101 11.4812 BFGS: 593 15:06:24 -2095.211555 11.0374 BFGS: 594 15:06:24 -2097.661844 11.2684 BFGS: 595 15:06:25 -2098.771170 10.8283 BFGS: 596 15:06:25 -2100.453469 11.3517 BFGS: 597 15:06:26 -2101.746352 11.4057 BFGS: 598 15:06:26 -2103.072521 11.6460 BFGS: 599 15:06:26 -2104.337021 11.7860 BFGS: 600 15:06:26 -2105.632006 11.9484 BFGS: 601 15:06:27 -2106.981781 12.1070 BFGS: 602 15:06:27 -2108.476132 12.2776 BFGS: 603 15:06:27 -2110.194537 12.4758 BFGS: 604 15:06:28 -2112.268192 12.7370 BFGS: 605 15:06:28 -2114.853578 13.0928 BFGS: 606 15:06:29 -2118.054901 13.5501 BFGS: 607 15:06:29 -2121.397548 13.8360 BFGS: 608 15:06:29 -2125.095885 13.7662 BFGS: 609 15:06:30 -2129.317085 13.1578 BFGS: 610 15:06:30 -2133.416595 11.8857 BFGS: 611 15:06:31 -2135.764283 10.8260 BFGS: 612 15:06:31 -2137.448914 10.0373 BFGS: 613 15:06:31 -2138.782958 9.3907 BFGS: 614 15:06:32 -2139.861140 8.8834 BFGS: 615 15:06:32 -2140.741875 8.4474 BFGS: 616 15:06:33 -2141.453711 8.3520 BFGS: 617 15:06:33 -2142.056625 8.3911 BFGS: 618 15:06:33 -2142.616487 8.4299 BFGS: 619 15:06:34 -2143.361931 8.1811 BFGS: 620 15:06:34 -2144.439120 8.7119 BFGS: 621 15:06:35 -2147.166348 10.0164 BFGS: 622 15:06:35 -2151.284399 9.1827 BFGS: 623 15:06:35 -2153.675939 7.5770 BFGS: 624 15:06:36 -2155.491725 6.0248 BFGS: 625 15:06:36 -2156.951392 4.5263 BFGS: 626 15:06:37 -2158.106155 3.0814 BFGS: 627 15:06:37 -2158.931351 1.6901 BFGS: 628 15:06:37 -2159.427902 0.9503 BFGS: 629 15:06:38 -2159.552428 0.4451 BFGS: 630 15:06:38 -2159.574900 0.4657 BFGS: 631 15:06:38 -2159.593840 0.2849 BFGS: 632 15:06:39 -2159.604395 0.0634 BFGS: 633 15:06:39 -2159.604867 0.0661 BFGS: 634 15:06:39 -2159.605425 0.0191 BFGS: 635 15:06:40 -2159.605454 0.0098 BFGS: 636 15:06:40 -2159.605462 0.0036 BFGS: 637 15:06:40 -2159.605463 0.0014 BFGS: 638 15:06:40 -2159.605464 0.0003 BFGS: 639 15:06:41 -2159.605464 0.0001 BFGS: 640 15:06:41 -2159.605464 0.0000 BFGS: 641 15:06:41 -2159.605464 0.0000 BFGS: 642 15:06:42 -2159.605464 0.0000 BFGS: 643 15:06:42 -2159.605464 0.0000 BFGS: 644 15:06:42 -2159.605464 0.0000 BFGS: 645 15:06:43 -2159.605464 0.0000 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