element(s): ['O', 'V'] AFLOW prototype label: A9B5_aP28_2_9i_ac4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5908', '1.266706', '1.5297811', '70.759', '74.5762', '71.7167', '0.37197347', '0.84604693', '0.97858462', '0.90449458', '0.80970124', '0.91905828', '0.7435851', '0.54205248', '0.85833458', '0.28112812', '0.49670601', '0.79587922', '0.028780199', '0.1882586', '0.75611156', '0.59096787', '0.14923895', '0.67288066', '0.42094773', '0.86780077', '0.63192247', '0.93810569', '0.79605572', '0.5793607', '0.68362669', '0.53768299', '0.53516927', '0.64061478', '0.83728903', '0.80428854', '0.64127449', '0.35535652', '0.78707645', '0.2797743', '0.17663357', '0.58267328', '0.26958737', '0.68119162', '0.57715206'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.37197347 0.84604693 0.97858462] [0.90449458 0.80970124 0.91905828] [0.7435851 0.54205248 0.85833458] [0.28112812 0.49670601 0.79587922] [0.0287802 0.1882586 0.75611156] [0.59096787 0.14923895 0.67288066] [0.42094773 0.86780077 0.63192247] [0.93810569 0.79605572 0.5793607 ] [0.68362669 0.53768299 0.53516927] [0. 0. 0. ] [0. 0.5 0. ] [0.64061478 0.83728903 0.80428854] [0.64127449 0.35535652 0.78707645] [0.2797743 0.17663357 0.58267328] [0.26958737 0.68119162 0.57715206]] spacegroup = 2 cell = [[5.5908, 0, 0], [2.2217033121718, 6.7243841355685, 0], [2.2746467440559, 2.2167949340263, 7.9410628822741]] ========================================= Step Time Energy fmax BFGS: 0 16:06:44 -186.139852 258.205461 BFGS: 1 16:06:44 -258.002449 107.717304 BFGS: 2 16:06:44 -275.749431 125.215033 BFGS: 3 16:06:44 -288.596137 101.892655 BFGS: 4 16:06:44 -299.104260 86.197870 BFGS: 5 16:06:44 -308.481298 70.445125 BFGS: 6 16:06:44 -317.341775 63.893719 BFGS: 7 16:06:44 -325.597734 57.236967 BFGS: 8 16:06:44 -333.941230 50.897471 BFGS: 9 16:06:45 -342.586538 43.641030 BFGS: 10 16:06:45 -351.615188 35.801082 BFGS: 11 16:06:45 -360.290744 29.943809 BFGS: 12 16:06:45 -368.043294 24.471996 BFGS: 13 16:06:45 -375.497231 20.439229 BFGS: 14 16:06:45 -382.516996 18.653491 BFGS: 15 16:06:45 -388.934830 16.421334 BFGS: 16 16:06:45 -395.003966 15.279553 BFGS: 17 16:06:45 -400.735772 13.890459 BFGS: 18 16:06:45 -405.816767 13.150237 BFGS: 19 16:06:45 -410.592528 12.615089 BFGS: 20 16:06:45 -415.110680 12.546297 BFGS: 21 16:06:45 -419.429313 12.461328 BFGS: 22 16:06:46 -423.618624 12.271918 BFGS: 23 16:06:46 -427.752808 12.295890 BFGS: 24 16:06:46 -431.904273 12.311911 BFGS: 25 16:06:46 -436.449275 12.937635 BFGS: 26 16:06:46 -440.259942 14.085811 BFGS: 27 16:06:46 -445.459581 15.192581 BFGS: 28 16:06:46 -451.090963 14.963323 BFGS: 29 16:06:46 -456.861797 15.377379 BFGS: 30 16:06:46 -462.751323 15.223650 BFGS: 31 16:06:46 -468.137263 15.294221 BFGS: 32 16:06:46 -473.091913 15.717159 BFGS: 33 16:06:46 -477.024916 16.166053 BFGS: 34 16:06:46 -480.766823 16.389312 BFGS: 35 16:06:46 -484.042234 16.646146 BFGS: 36 16:06:46 -487.070348 16.712501 BFGS: 37 16:06:46 -490.032550 16.840030 BFGS: 38 16:06:46 -492.889407 16.826725 BFGS: 39 16:06:47 -495.761137 16.852477 BFGS: 40 16:06:47 -498.624507 16.798331 BFGS: 41 16:06:47 -501.523561 16.751678 BFGS: 42 16:06:47 -504.443837 16.673204 BFGS: 43 16:06:48 -507.368928 16.576654 BFGS: 44 16:06:48 -510.277508 16.469658 BFGS: 45 16:06:49 -513.142357 16.373157 BFGS: 46 16:06:49 -515.942329 16.296876 BFGS: 47 16:06:49 -518.686033 16.250782 BFGS: 48 16:06:49 -521.390639 16.383980 BFGS: 49 16:06:49 -524.075440 16.630478 BFGS: 50 16:06:50 -526.732975 16.873695 BFGS: 51 16:06:50 -529.348520 17.015817 BFGS: 52 16:06:50 -531.879753 17.008419 BFGS: 53 16:06:51 -534.273699 16.942686 BFGS: 54 16:06:51 -536.572273 16.890190 BFGS: 55 16:06:51 -538.835034 16.850869 BFGS: 56 16:06:51 -541.106984 16.821594 BFGS: 57 16:06:52 -543.370842 16.784514 BFGS: 58 16:06:52 -545.645199 16.746209 BFGS: 59 16:06:52 -547.925125 16.683613 BFGS: 60 16:06:52 -550.199721 16.603355 BFGS: 61 16:06:53 -552.425682 16.504875 BFGS: 62 16:06:53 -554.562658 16.403022 BFGS: 63 16:06:53 -556.614869 16.330239 BFGS: 64 16:06:53 -558.618556 16.258875 BFGS: 65 16:06:54 -560.598369 16.215024 BFGS: 66 16:06:54 -562.561857 16.153427 BFGS: 67 16:06:54 -564.524757 16.103940 BFGS: 68 16:06:54 -566.487263 16.033734 BFGS: 69 16:06:54 -568.468806 15.979855 BFGS: 70 16:06:55 -570.462004 15.900699 BFGS: 71 16:06:55 -572.487212 15.834438 BFGS: 72 16:06:55 -574.547381 15.758570 BFGS: 73 16:06:56 -576.639273 15.677177 BFGS: 74 16:06:56 -578.735172 15.590255 BFGS: 75 16:06:56 -580.828854 15.493104 BFGS: 76 16:06:56 -582.912854 15.382517 BFGS: 77 16:06:57 -584.978581 15.232243 BFGS: 78 16:06:57 -587.016111 15.034418 BFGS: 79 16:06:57 -589.016585 14.769698 BFGS: 80 16:06:57 -590.985329 14.906447 BFGS: 81 16:06:58 -592.866244 15.227390 BFGS: 82 16:06:58 -594.693364 15.445949 BFGS: 83 16:06:58 -596.497158 15.665122 BFGS: 84 16:06:58 -598.300361 15.711005 BFGS: 85 16:06:58 -600.103598 15.877881 BFGS: 86 16:06:59 -601.915281 15.764957 BFGS: 87 16:06:59 -603.730053 15.771992 BFGS: 88 16:06:59 -605.555218 15.587775 BFGS: 89 16:06:59 -607.362112 15.806901 BFGS: 90 16:07:00 -609.147335 15.816037 BFGS: 91 16:07:00 -610.871688 16.216237 BFGS: 92 16:07:00 -612.571639 16.245058 BFGS: 93 16:07:00 -614.231162 16.494386 BFGS: 94 16:07:01 -615.854667 16.563342 BFGS: 95 16:07:01 -617.452955 16.794256 BFGS: 96 16:07:01 -619.000811 16.881524 BFGS: 97 16:07:01 -620.524597 17.041365 BFGS: 98 16:07:02 -621.967726 17.195517 BFGS: 99 16:07:02 -623.355451 17.283722 BFGS: 100 16:07:02 -624.684263 17.566672 BFGS: 101 16:07:02 -625.963644 17.519507 BFGS: 102 16:07:03 -627.208130 18.134315 BFGS: 103 16:07:03 -628.414988 19.067107 BFGS: 104 16:07:03 -629.597801 20.072835 BFGS: 105 16:07:03 -630.760162 20.856570 BFGS: 106 16:07:03 -631.902257 21.872441 BFGS: 107 16:07:03 -633.031571 22.549279 BFGS: 108 16:07:03 -634.149039 23.537722 BFGS: 109 16:07:03 -635.250789 24.141667 BFGS: 110 16:07:03 -636.347420 25.065619 BFGS: 111 16:07:03 -637.422384 25.685277 BFGS: 112 16:07:03 -638.492174 26.469069 BFGS: 113 16:07:03 -639.540947 27.158451 BFGS: 114 16:07:03 -640.578360 27.812259 BFGS: 115 16:07:03 -641.597108 28.549343 BFGS: 116 16:07:04 -642.599152 29.128316 BFGS: 117 16:07:04 -643.584845 29.851866 BFGS: 118 16:07:04 -644.554396 30.426787 BFGS: 119 16:07:04 -645.508070 31.101457 BFGS: 120 16:07:04 -646.450361 31.685101 BFGS: 121 16:07:04 -647.376930 32.308964 BFGS: 122 16:07:04 -648.297769 32.896719 BFGS: 123 16:07:04 -649.203860 33.484468 BFGS: 124 16:07:04 -650.109848 34.049763 BFGS: 125 16:07:04 -651.004420 34.622473 BFGS: 126 16:07:04 -651.901286 35.140250 BFGS: 127 16:07:04 -652.790993 35.715926 BFGS: 128 16:07:05 -653.682913 36.176629 BFGS: 129 16:07:05 -654.573876 36.744262 BFGS: 130 16:07:05 -655.466471 37.144877 BFGS: 131 16:07:05 -656.361635 37.696418 BFGS: 132 16:07:05 -657.258097 38.038579 BFGS: 133 16:07:05 -658.158174 38.545675 BFGS: 134 16:07:05 -659.060474 38.867508 BFGS: 135 16:07:05 -659.966007 39.268429 BFGS: 136 16:07:05 -660.875136 39.575168 BFGS: 137 16:07:06 -661.787716 39.875079 BFGS: 138 16:07:06 -662.704727 40.121432 BFGS: 139 16:07:07 -663.624022 40.324934 BFGS: 140 16:07:07 -664.547110 40.488269 BFGS: 141 16:07:07 -665.471824 40.586964 BFGS: 142 16:07:07 -666.400090 40.645210 BFGS: 143 16:07:07 -667.330151 40.626965 BFGS: 144 16:07:07 -668.262731 40.582264 BFGS: 145 16:07:07 -669.200043 40.424045 BFGS: 146 16:07:08 -670.136020 40.301246 BFGS: 147 16:07:08 -671.080285 39.947555 BFGS: 148 16:07:08 -672.019454 39.771584 BFGS: 149 16:07:08 -672.968018 39.259403 BFGS: 150 16:07:08 -673.914422 38.956867 BFGS: 151 16:07:08 -674.867169 38.371203 BFGS: 152 16:07:09 -675.823228 37.949655 BFGS: 153 16:07:09 -676.784397 37.261684 BFGS: 154 16:07:09 -677.753294 36.779040 BFGS: 155 16:07:09 -678.724022 35.979351 BFGS: 156 16:07:09 -679.705683 35.460805 BFGS: 157 16:07:10 -680.687644 34.601754 BFGS: 158 16:07:10 -681.681867 34.014542 BFGS: 159 16:07:10 -682.677891 33.162385 BFGS: 160 16:07:10 -683.680594 32.509210 BFGS: 161 16:07:10 -684.667649 31.686659 BFGS: 162 16:07:10 -685.641324 31.029004 BFGS: 163 16:07:10 -686.602238 30.232782 BFGS: 164 16:07:10 -687.546095 29.595760 BFGS: 165 16:07:10 -688.479529 28.822911 BFGS: 166 16:07:10 -689.391669 28.196943 BFGS: 167 16:07:10 -690.294615 27.461864 BFGS: 168 16:07:10 -691.175139 26.831455 BFGS: 169 16:07:11 -692.045961 26.149755 BFGS: 170 16:07:11 -692.896759 25.510672 BFGS: 171 16:07:11 -693.736248 24.875506 BFGS: 172 16:07:11 -694.557234 24.235472 BFGS: 173 16:07:11 -695.365689 23.642997 BFGS: 174 16:07:12 -696.158225 23.007595 BFGS: 175 16:07:12 -696.936948 22.454521 BFGS: 176 16:07:12 -697.701516 21.834407 BFGS: 177 16:07:12 -698.451305 21.305505 BFGS: 178 16:07:12 -699.188547 20.720147 BFGS: 179 16:07:12 -699.910271 20.205258 BFGS: 180 16:07:12 -700.619565 19.660003 BFGS: 181 16:07:13 -701.314179 19.157721 BFGS: 182 16:07:13 -701.996200 18.651162 BFGS: 183 16:07:13 -702.663954 18.166870 BFGS: 184 16:07:13 -703.318157 17.684352 BFGS: 185 16:07:13 -703.958230 17.219021 BFGS: 186 16:07:13 -704.584500 16.762930 BFGS: 187 16:07:13 -705.196314 16.321365 BFGS: 188 16:07:14 -705.793976 15.886638 BFGS: 189 16:07:14 -706.377297 15.468802 BFGS: 190 16:07:14 -706.946392 15.054664 BFGS: 191 16:07:14 -707.501209 14.658868 BFGS: 192 16:07:14 -708.041690 14.264421 BFGS: 193 16:07:15 -708.567821 13.890314 BFGS: 194 16:07:15 -709.079604 13.512161 BFGS: 195 16:07:15 -709.577486 13.157877 BFGS: 196 16:07:15 -710.061336 12.793371 BFGS: 197 16:07:15 -710.530926 12.458797 BFGS: 198 16:07:15 -710.986706 12.102463 BFGS: 199 16:07:15 -711.427952 11.783340 BFGS: 200 16:07:15 -711.855746 11.434945 BFGS: 201 16:07:15 -712.268868 11.130121 BFGS: 202 16:07:16 -712.668481 10.783195 BFGS: 203 16:07:16 -713.052838 10.488849 BFGS: 204 16:07:16 -713.423579 10.140234 BFGS: 205 16:07:16 -713.778689 9.948353 BFGS: 206 16:07:16 -714.119928 9.783141 BFGS: 207 16:07:17 -714.445042 9.619456 BFGS: 208 16:07:17 -714.755843 9.427085 BFGS: 209 16:07:17 -715.050269 9.228751 BFGS: 210 16:07:17 -715.330040 8.993641 BFGS: 211 16:07:17 -715.593977 8.747773 BFGS: 212 16:07:18 -715.843785 8.450098 BFGS: 213 16:07:18 -716.079645 8.120896 BFGS: 214 16:07:18 -716.306585 7.720031 BFGS: 215 16:07:18 -716.531786 7.246160 BFGS: 216 16:07:18 -716.778949 6.643865 BFGS: 217 16:07:19 -717.113922 5.835901 BFGS: 218 16:07:19 -717.611772 6.081072 BFGS: 219 16:07:19 -718.097567 6.282971 BFGS: 220 16:07:19 -718.528489 6.339732 BFGS: 221 16:07:20 -718.943036 6.320283 BFGS: 222 16:07:20 -719.348621 6.252070 BFGS: 223 16:07:20 -719.748862 6.140449 BFGS: 224 16:07:20 -720.143800 5.991430 BFGS: 225 16:07:21 -720.533273 5.804314 BFGS: 226 16:07:21 -720.916333 5.580229 BFGS: 227 16:07:21 -721.291849 5.394055 BFGS: 228 16:07:22 -721.658764 5.375523 BFGS: 229 16:07:22 -722.015962 5.314555 BFGS: 230 16:07:22 -722.361745 5.206556 BFGS: 231 16:07:23 -722.694121 5.047653 BFGS: 232 16:07:23 -723.010350 4.829146 BFGS: 233 16:07:23 -723.307610 4.547269 BFGS: 234 16:07:23 -723.583870 4.437848 BFGS: 235 16:07:24 -723.839836 4.647179 BFGS: 236 16:07:24 -724.078858 5.335898 BFGS: 237 16:07:24 -724.307029 6.058931 BFGS: 238 16:07:24 -724.477090 6.288496 BFGS: 239 16:07:24 -724.644015 5.816301 BFGS: 240 16:07:24 -724.781338 4.824625 BFGS: 241 16:07:25 -724.850547 4.039965 BFGS: 242 16:07:25 -724.906275 3.625802 BFGS: 243 16:07:25 -724.963028 3.345734 BFGS: 244 16:07:25 -725.037812 3.458412 BFGS: 245 16:07:26 -725.106281 3.643188 BFGS: 246 16:07:26 -725.174930 3.561633 BFGS: 247 16:07:26 -725.245159 3.363567 BFGS: 248 16:07:27 -725.315358 2.868224 BFGS: 249 16:07:27 -725.383946 2.419890 BFGS: 250 16:07:27 -725.449892 2.412730 BFGS: 251 16:07:27 -725.515383 2.267253 BFGS: 252 16:07:28 -725.575252 1.971762 BFGS: 253 16:07:28 -725.652348 2.099707 BFGS: 254 16:07:28 -725.715960 2.015878 BFGS: 255 16:07:29 -725.764647 2.121016 BFGS: 256 16:07:29 -725.796341 1.779652 BFGS: 257 16:07:30 -725.813963 1.809418 BFGS: 258 16:07:30 -725.829422 1.821323 BFGS: 259 16:07:31 -725.851139 1.648024 BFGS: 260 16:07:31 -725.879021 1.801038 BFGS: 261 16:07:31 -725.902006 1.842252 BFGS: 262 16:07:31 -725.917426 1.814889 BFGS: 263 16:07:31 -725.930319 1.739302 BFGS: 264 16:07:32 -725.945125 2.072659 BFGS: 265 16:07:32 -725.963875 2.159745 BFGS: 266 16:07:32 -725.983977 2.061008 BFGS: 267 16:07:33 -726.000609 1.556472 BFGS: 268 16:07:33 -726.011528 1.228125 BFGS: 269 16:07:33 -726.018963 1.230590 BFGS: 270 16:07:34 -726.025218 1.259874 BFGS: 271 16:07:34 -726.031529 1.313322 BFGS: 272 16:07:34 -726.038198 1.294132 BFGS: 273 16:07:34 -726.044535 1.251069 BFGS: 274 16:07:35 -726.049730 1.128092 BFGS: 275 16:07:35 -726.054082 1.051418 BFGS: 276 16:07:35 -726.058436 0.942432 BFGS: 277 16:07:35 -726.063780 0.949075 BFGS: 278 16:07:36 -726.070659 0.973665 BFGS: 279 16:07:36 -726.078987 1.008985 BFGS: 280 16:07:36 -726.088374 1.087321 BFGS: 281 16:07:36 -726.098324 1.120425 BFGS: 282 16:07:37 -726.108480 1.085332 BFGS: 283 16:07:37 -726.117587 1.069293 BFGS: 284 16:07:37 -726.125650 1.068981 BFGS: 285 16:07:38 -726.132909 1.048774 BFGS: 286 16:07:38 -726.140305 1.021040 BFGS: 287 16:07:38 -726.147665 0.988760 BFGS: 288 16:07:38 -726.154708 0.960357 BFGS: 289 16:07:39 -726.162562 0.913178 BFGS: 290 16:07:39 -726.172570 0.825759 BFGS: 291 16:07:39 -726.183811 0.811001 BFGS: 292 16:07:40 -726.194450 0.761603 BFGS: 293 16:07:40 -726.202506 0.680826 BFGS: 294 16:07:40 -726.208270 0.648699 BFGS: 295 16:07:40 -726.212450 0.614924 BFGS: 296 16:07:40 -726.215553 0.565621 BFGS: 297 16:07:41 -726.217677 0.537500 BFGS: 298 16:07:41 -726.219056 0.568447 BFGS: 299 16:07:41 -726.219898 0.576116 BFGS: 300 16:07:41 -726.220497 0.572688 BFGS: 301 16:07:41 -726.221079 0.539410 BFGS: 302 16:07:42 -726.221902 0.494864 BFGS: 303 16:07:42 -726.223130 0.457723 BFGS: 304 16:07:42 -726.224699 0.390821 BFGS: 305 16:07:42 -726.226229 0.356260 BFGS: 306 16:07:42 -726.227519 0.307903 BFGS: 307 16:07:42 -726.228817 0.252775 BFGS: 308 16:07:43 -726.230222 0.239732 BFGS: 309 16:07:43 -726.231521 0.211414 BFGS: 310 16:07:44 -726.232342 0.166158 BFGS: 311 16:07:44 -726.232843 0.121821 BFGS: 312 16:07:44 -726.233226 0.112883 BFGS: 313 16:07:45 -726.233547 0.085358 BFGS: 314 16:07:45 -726.233728 0.056435 BFGS: 315 16:07:45 -726.233799 0.051380 BFGS: 316 16:07:45 -726.233828 0.043357 BFGS: 317 16:07:46 -726.233844 0.036149 BFGS: 318 16:07:46 -726.233853 0.027384 BFGS: 319 16:07:46 -726.233860 0.024177 BFGS: 320 16:07:47 -726.233866 0.019699 BFGS: 321 16:07:47 -726.233873 0.014251 BFGS: 322 16:07:47 -726.233880 0.010447 BFGS: 323 16:07:47 -726.233884 0.005811 BFGS: 324 16:07:48 -726.233885 0.002695 BFGS: 325 16:07:48 -726.233885 0.001615 BFGS: 326 16:07:49 -726.233886 0.001131 BFGS: 327 16:07:49 -726.233886 0.000777 BFGS: 328 16:07:49 -726.233886 0.000408 BFGS: 329 16:07:50 -726.233886 0.000149 BFGS: 330 16:07:50 -726.233886 0.000053 BFGS: 331 16:07:50 -726.233886 0.000021 BFGS: 332 16:07:51 -726.233886 0.000011 BFGS: 333 16:07:51 -726.233886 0.000005 BFGS: 334 16:07:51 -726.233886 0.000002 BFGS: 335 16:07:52 -726.233886 0.000001 BFGS: 336 16:07:52 -726.233886 0.000001 BFGS: 337 16:07:52 -726.233886 0.000001 BFGS: 338 16:07:52 -726.233886 0.000000 BFGS: 339 16:07:53 -726.233886 0.000000 BFGS: 340 16:07:53 -726.233886 0.000000 BFGS: 341 16:07:53 -726.233886 0.000000 BFGS: 342 16:07:54 -726.233886 0.000000 BFGS: 343 16:07:54 -726.233886 0.000000 BFGS: 344 16:07:54 -726.233886 0.000000 BFGS: 345 16:07:55 -726.233886 0.000000 BFGS: 346 16:07:55 -726.233886 0.000000 BFGS: 347 16:07:55 -726.233886 0.000000 BFGS: 348 16:07:56 -726.233886 0.000000 BFGS: 349 16:07:56 -726.233886 0.000000 BFGS: 350 16:07:57 -726.233886 0.000000 BFGS: 351 16:07:57 -726.233886 0.000000 BFGS: 352 16:07:57 -726.233886 0.000000 Minimization converged after 352 steps. Maximum force component: 1.0168824974990727e-08 eV/Angstrom Maximum stress component: 5.681753558499454e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.59140225e-01 7.51660312e-02 9.90527712e-01] [6.40859775e-01 9.24833969e-01 9.47228774e-03] [2.74785798e-01 7.05306487e-01 8.14601228e-01] [7.25214202e-01 2.94693513e-01 1.85398772e-01] [6.43722578e-01 4.23409942e-01 9.45753918e-03] [3.56277422e-01 5.76590058e-01 9.90542461e-01] [2.53154498e-01 2.20641441e-01 8.05562620e-01] [7.46845502e-01 7.79358559e-01 1.94437380e-01] [9.60407969e-01 3.70742248e-01 7.98107535e-01] [3.95920306e-02 6.29257752e-01 2.01892465e-01] [5.54540505e-01 1.74263121e-01 5.96933254e-01] [4.45459495e-01 8.25736879e-01 4.03066746e-01] [5.61914217e-01 6.70870154e-01 5.96345475e-01] [4.38085783e-01 3.29129846e-01 4.03654525e-01] [8.48655824e-01 2.90681951e-02 5.93207785e-01] [1.51344176e-01 9.70931805e-01 4.06792215e-01] [8.54011455e-01 5.25181239e-01 5.95626066e-01] [1.45988545e-01 4.74818761e-01 4.04373934e-01] [4.46704501e-17 5.83395944e-17 2.23692579e-16] [3.20192649e-16 5.00000000e-01 2.29253579e-16] [6.08625039e-01 7.97543916e-01 7.98503246e-01] [3.91374961e-01 2.02456084e-01 2.01496754e-01] [6.08625039e-01 2.95327798e-01 7.98503246e-01] [3.91374961e-01 7.04672202e-01 2.01496754e-01] [2.02034431e-01 9.53129578e-02 6.03584129e-01] [7.97965569e-01 9.04687042e-01 3.96415871e-01] [2.02034431e-01 5.99068483e-01 6.03584129e-01] [7.97965569e-01 4.00931517e-01 3.96415871e-01]] cellpar = Cell([[5.54777521203191, 0.5372343536684009, 0.3744652612480867], [2.423424022141539, 5.157238263543464, 0.05721409769512196], [2.768581647339157, 1.7645457590034777, 7.4641008837497305]]) forces = [[ 5.37103032e-09 9.25588778e-11 4.94434391e-10] [-5.37103032e-09 -9.25588778e-11 -4.94434391e-10] [ 3.06794093e-09 5.15028048e-10 -2.03235150e-09] [-3.06794093e-09 -5.15028048e-10 2.03235150e-09] [-9.23150172e-09 -7.96791016e-11 4.43689793e-09] [ 9.23150172e-09 7.96791016e-11 -4.43689793e-09] [ 9.15194943e-10 3.49031399e-09 -2.80022430e-09] [-9.15194943e-10 -3.49031399e-09 2.80022430e-09] [-1.67783194e-09 -4.63455442e-09 2.31915636e-09] [ 1.67783194e-09 4.63455442e-09 -2.31915636e-09] [ 3.88961333e-09 -1.01688250e-08 1.02982555e-09] [-3.88961333e-09 1.01688250e-08 -1.02982555e-09] [-9.64919073e-10 -4.21689762e-09 -3.71019624e-09] [ 9.64919073e-10 4.21689762e-09 3.71019624e-09] [-2.11799393e-09 1.70170538e-10 -2.39686881e-10] [ 2.11799393e-09 -1.70170538e-10 2.39686881e-10] [-3.94871455e-09 8.02661099e-09 1.44089343e-09] [ 3.94871455e-09 -8.02661099e-09 -1.44089343e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.60768556e-10 7.65901449e-09 -4.01469194e-09] [-9.60768556e-10 -7.65901449e-09 4.01469194e-09] [-4.64715505e-10 5.79161456e-09 3.95291577e-09] [ 4.64715505e-10 -5.79161456e-09 -3.95291577e-09] [ 1.10482783e-09 -6.47374536e-09 -3.47153067e-09] [-1.10482783e-09 6.47374536e-09 3.47153067e-09] [-1.62530561e-09 2.53068548e-09 8.91929718e-09] [ 1.62530561e-09 -2.53068548e-09 -8.91929718e-09]] stress = [-2.68610672e-10 5.68175356e-10 4.15431543e-10 -3.22038181e-10 -2.55127513e-10 5.04024465e-10] energy per atom = -25.936924486496938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_aP28_2_9i_ac4i, while relaxed is A9B5_mC56_12_9i_e2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.