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 13:34:06 -186.139852 258.205461 BFGS: 1 13:34:07 -258.002449 107.717304 BFGS: 2 13:34:08 -275.749431 125.215033 BFGS: 3 13:34:09 -288.596137 101.892655 BFGS: 4 13:34:10 -299.104260 86.197870 BFGS: 5 13:34:11 -308.481298 70.445125 BFGS: 6 13:34:12 -317.341775 63.893719 BFGS: 7 13:34:13 -325.597734 57.236967 BFGS: 8 13:34:15 -333.941230 50.897471 BFGS: 9 13:34:16 -342.586538 43.641030 BFGS: 10 13:34:17 -351.615188 35.801082 BFGS: 11 13:34:18 -360.290744 29.943809 BFGS: 12 13:34:19 -368.043294 24.471996 BFGS: 13 13:34:20 -375.497231 20.439229 BFGS: 14 13:34:21 -382.516996 18.653491 BFGS: 15 13:34:22 -388.934830 16.421334 BFGS: 16 13:34:23 -395.003966 15.279553 BFGS: 17 13:34:24 -400.735772 13.890459 BFGS: 18 13:34:25 -405.816767 13.150237 BFGS: 19 13:34:26 -410.592528 12.615089 BFGS: 20 13:34:27 -415.110680 12.546297 BFGS: 21 13:34:28 -419.429313 12.461328 BFGS: 22 13:34:29 -423.618624 12.271918 BFGS: 23 13:34:31 -427.752808 12.295890 BFGS: 24 13:34:32 -431.904273 12.311911 BFGS: 25 13:34:33 -436.449275 12.937635 BFGS: 26 13:34:34 -440.259942 14.085811 BFGS: 27 13:34:35 -445.459581 15.192581 BFGS: 28 13:34:36 -451.090963 14.963323 BFGS: 29 13:34:37 -456.861797 15.377379 BFGS: 30 13:34:38 -462.751323 15.223650 BFGS: 31 13:34:39 -468.137263 15.294221 BFGS: 32 13:34:40 -473.091913 15.717159 BFGS: 33 13:34:41 -477.024916 16.166053 BFGS: 34 13:34:42 -480.766823 16.389312 BFGS: 35 13:34:43 -484.042234 16.646146 BFGS: 36 13:34:44 -487.070348 16.712501 BFGS: 37 13:34:45 -490.032550 16.840030 BFGS: 38 13:34:46 -492.889407 16.826725 BFGS: 39 13:34:47 -495.761137 16.852477 BFGS: 40 13:34:48 -498.624507 16.798331 BFGS: 41 13:34:49 -501.523561 16.751678 BFGS: 42 13:34:50 -504.443837 16.673204 BFGS: 43 13:34:51 -507.368928 16.576654 BFGS: 44 13:34:53 -510.277508 16.469658 BFGS: 45 13:34:54 -513.142357 16.373157 BFGS: 46 13:34:55 -515.942329 16.296876 BFGS: 47 13:34:56 -518.686033 16.250782 BFGS: 48 13:34:57 -521.390639 16.383980 BFGS: 49 13:34:58 -524.075440 16.630478 BFGS: 50 13:34:59 -526.732975 16.873695 BFGS: 51 13:35:00 -529.348520 17.015817 BFGS: 52 13:35:01 -531.879753 17.008419 BFGS: 53 13:35:02 -534.273699 16.942686 BFGS: 54 13:35:03 -536.572273 16.890190 BFGS: 55 13:35:04 -538.835034 16.850869 BFGS: 56 13:35:05 -541.106984 16.821594 BFGS: 57 13:35:06 -543.370842 16.784514 BFGS: 58 13:35:07 -545.645199 16.746209 BFGS: 59 13:35:09 -547.925125 16.683613 BFGS: 60 13:35:10 -550.199721 16.603355 BFGS: 61 13:35:11 -552.425682 16.504875 BFGS: 62 13:35:13 -554.562658 16.403022 BFGS: 63 13:35:14 -556.614869 16.330239 BFGS: 64 13:35:15 -558.618556 16.258875 BFGS: 65 13:35:16 -560.598369 16.215024 BFGS: 66 13:35:18 -562.561857 16.153427 BFGS: 67 13:35:19 -564.524757 16.103940 BFGS: 68 13:35:21 -566.487263 16.033734 BFGS: 69 13:35:22 -568.468806 15.979855 BFGS: 70 13:35:24 -570.462004 15.900699 BFGS: 71 13:35:25 -572.487212 15.834438 BFGS: 72 13:35:26 -574.547381 15.758570 BFGS: 73 13:35:27 -576.639273 15.677177 BFGS: 74 13:35:28 -578.735172 15.590255 BFGS: 75 13:35:30 -580.828854 15.493104 BFGS: 76 13:35:31 -582.912854 15.382517 BFGS: 77 13:35:32 -584.978580 15.232243 BFGS: 78 13:35:34 -587.016111 15.034418 BFGS: 79 13:35:36 -589.016585 14.769698 BFGS: 80 13:35:37 -590.985329 14.906447 BFGS: 81 13:35:38 -592.866244 15.227390 BFGS: 82 13:35:40 -594.693364 15.445949 BFGS: 83 13:35:41 -596.497158 15.665122 BFGS: 84 13:35:42 -598.300361 15.711005 BFGS: 85 13:35:43 -600.103598 15.877881 BFGS: 86 13:35:45 -601.915281 15.764957 BFGS: 87 13:35:46 -603.730053 15.771992 BFGS: 88 13:35:47 -605.555218 15.587775 BFGS: 89 13:35:49 -607.362112 15.806901 BFGS: 90 13:35:50 -609.147335 15.816037 BFGS: 91 13:35:51 -610.871688 16.216237 BFGS: 92 13:35:53 -612.571639 16.245058 BFGS: 93 13:35:54 -614.231162 16.494386 BFGS: 94 13:35:55 -615.854667 16.563342 BFGS: 95 13:35:57 -617.452955 16.794256 BFGS: 96 13:35:58 -619.000811 16.881524 BFGS: 97 13:36:00 -620.524597 17.041365 BFGS: 98 13:36:01 -621.967726 17.195517 BFGS: 99 13:36:03 -623.355451 17.283722 BFGS: 100 13:36:05 -624.684263 17.566672 BFGS: 101 13:36:07 -625.963644 17.519507 BFGS: 102 13:36:08 -627.208130 18.134315 BFGS: 103 13:36:09 -628.414988 19.067107 BFGS: 104 13:36:11 -629.597801 20.072835 BFGS: 105 13:36:12 -630.760162 20.856570 BFGS: 106 13:36:14 -631.902257 21.872441 BFGS: 107 13:36:15 -633.031571 22.549279 BFGS: 108 13:36:16 -634.149039 23.537722 BFGS: 109 13:36:18 -635.250789 24.141667 BFGS: 110 13:36:19 -636.347420 25.065619 BFGS: 111 13:36:21 -637.422384 25.685277 BFGS: 112 13:36:22 -638.492174 26.469069 BFGS: 113 13:36:24 -639.540947 27.158451 BFGS: 114 13:36:25 -640.578360 27.812259 BFGS: 115 13:36:26 -641.597108 28.549343 BFGS: 116 13:36:28 -642.599152 29.128316 BFGS: 117 13:36:30 -643.584844 29.851866 BFGS: 118 13:36:31 -644.554396 30.426787 BFGS: 119 13:36:33 -645.508070 31.101457 BFGS: 120 13:36:34 -646.450361 31.685101 BFGS: 121 13:36:36 -647.376930 32.308964 BFGS: 122 13:36:38 -648.297769 32.896719 BFGS: 123 13:36:39 -649.203860 33.484468 BFGS: 124 13:36:41 -650.109848 34.049763 BFGS: 125 13:36:42 -651.004420 34.622473 BFGS: 126 13:36:43 -651.901286 35.140250 BFGS: 127 13:36:45 -652.790993 35.715926 BFGS: 128 13:36:46 -653.682913 36.176629 BFGS: 129 13:36:48 -654.573876 36.744262 BFGS: 130 13:36:50 -655.466471 37.144877 BFGS: 131 13:36:51 -656.361635 37.696418 BFGS: 132 13:36:53 -657.258097 38.038579 BFGS: 133 13:36:54 -658.158174 38.545675 BFGS: 134 13:36:56 -659.060474 38.867509 BFGS: 135 13:36:58 -659.966007 39.268429 BFGS: 136 13:36:59 -660.875136 39.575169 BFGS: 137 13:37:00 -661.787716 39.875079 BFGS: 138 13:37:01 -662.704727 40.121432 BFGS: 139 13:37:03 -663.624022 40.324934 BFGS: 140 13:37:04 -664.547110 40.488269 BFGS: 141 13:37:06 -665.471824 40.586964 BFGS: 142 13:37:08 -666.400090 40.645210 BFGS: 143 13:37:09 -667.330151 40.626965 BFGS: 144 13:37:11 -668.262731 40.582264 BFGS: 145 13:37:12 -669.200043 40.424045 BFGS: 146 13:37:14 -670.136020 40.301247 BFGS: 147 13:37:16 -671.080285 39.947555 BFGS: 148 13:37:17 -672.019454 39.771584 BFGS: 149 13:37:19 -672.968018 39.259404 BFGS: 150 13:37:21 -673.914422 38.956867 BFGS: 151 13:37:23 -674.867169 38.371203 BFGS: 152 13:37:24 -675.823228 37.949655 BFGS: 153 13:37:26 -676.784397 37.261685 BFGS: 154 13:37:28 -677.753293 36.779040 BFGS: 155 13:37:30 -678.724022 35.979351 BFGS: 156 13:37:31 -679.705683 35.460806 BFGS: 157 13:37:33 -680.687644 34.601754 BFGS: 158 13:37:34 -681.681867 34.014542 BFGS: 159 13:37:36 -682.677891 33.162385 BFGS: 160 13:37:37 -683.680594 32.509210 BFGS: 161 13:37:39 -684.667648 31.686659 BFGS: 162 13:37:41 -685.641324 31.029004 BFGS: 163 13:37:42 -686.602238 30.232782 BFGS: 164 13:37:44 -687.546095 29.595760 BFGS: 165 13:37:46 -688.479529 28.822911 BFGS: 166 13:37:47 -689.391668 28.196943 BFGS: 167 13:37:49 -690.294615 27.461864 BFGS: 168 13:37:50 -691.175139 26.831455 BFGS: 169 13:37:52 -692.045960 26.149755 BFGS: 170 13:37:54 -692.896758 25.510672 BFGS: 171 13:37:56 -693.736248 24.875506 BFGS: 172 13:37:57 -694.557234 24.235472 BFGS: 173 13:37:59 -695.365689 23.642997 BFGS: 174 13:38:01 -696.158225 23.007595 BFGS: 175 13:38:03 -696.936948 22.454522 BFGS: 176 13:38:05 -697.701516 21.834407 BFGS: 177 13:38:06 -698.451305 21.305505 BFGS: 178 13:38:09 -699.188547 20.720147 BFGS: 179 13:38:11 -699.910270 20.205259 BFGS: 180 13:38:13 -700.619565 19.660003 BFGS: 181 13:38:15 -701.314179 19.157721 BFGS: 182 13:38:17 -701.996200 18.651162 BFGS: 183 13:38:19 -702.663954 18.166871 BFGS: 184 13:38:20 -703.318157 17.684352 BFGS: 185 13:38:22 -703.958230 17.219022 BFGS: 186 13:38:24 -704.584500 16.762930 BFGS: 187 13:38:26 -705.196313 16.321365 BFGS: 188 13:38:27 -705.793976 15.886638 BFGS: 189 13:38:29 -706.377297 15.468802 BFGS: 190 13:38:31 -706.946392 15.054664 BFGS: 191 13:38:33 -707.501209 14.658868 BFGS: 192 13:38:35 -708.041690 14.264421 BFGS: 193 13:38:37 -708.567820 13.890314 BFGS: 194 13:38:38 -709.079604 13.512161 BFGS: 195 13:38:40 -709.577486 13.157878 BFGS: 196 13:38:41 -710.061336 12.793371 BFGS: 197 13:38:43 -710.530926 12.458797 BFGS: 198 13:38:45 -710.986706 12.102463 BFGS: 199 13:38:47 -711.427952 11.783340 BFGS: 200 13:38:49 -711.855746 11.434945 BFGS: 201 13:38:50 -712.268868 11.130121 BFGS: 202 13:38:52 -712.668481 10.783196 BFGS: 203 13:38:54 -713.052838 10.488849 BFGS: 204 13:38:55 -713.423579 10.140234 BFGS: 205 13:38:57 -713.778689 9.948353 BFGS: 206 13:38:59 -714.119928 9.783141 BFGS: 207 13:39:00 -714.445042 9.619456 BFGS: 208 13:39:01 -714.755842 9.427085 BFGS: 209 13:39:03 -715.050269 9.228751 BFGS: 210 13:39:04 -715.330040 8.993642 BFGS: 211 13:39:06 -715.593977 8.747773 BFGS: 212 13:39:07 -715.843785 8.450098 BFGS: 213 13:39:09 -716.079645 8.120896 BFGS: 214 13:39:11 -716.306585 7.720031 BFGS: 215 13:39:13 -716.531786 7.246160 BFGS: 216 13:39:14 -716.778949 6.643865 BFGS: 217 13:39:16 -717.113922 5.835901 BFGS: 218 13:39:17 -717.611771 6.081072 BFGS: 219 13:39:19 -718.097567 6.282971 BFGS: 220 13:39:20 -718.528489 6.339732 BFGS: 221 13:39:22 -718.943036 6.320283 BFGS: 222 13:39:23 -719.348621 6.252070 BFGS: 223 13:39:25 -719.748862 6.140449 BFGS: 224 13:39:27 -720.143800 5.991430 BFGS: 225 13:39:28 -720.533273 5.804314 BFGS: 226 13:39:30 -720.916333 5.580229 BFGS: 227 13:39:32 -721.291849 5.394055 BFGS: 228 13:39:34 -721.658764 5.375523 BFGS: 229 13:39:35 -722.015962 5.314555 BFGS: 230 13:39:36 -722.361745 5.206556 BFGS: 231 13:39:38 -722.694121 5.047653 BFGS: 232 13:39:40 -723.010350 4.829146 BFGS: 233 13:39:41 -723.307610 4.547269 BFGS: 234 13:39:43 -723.583870 4.437848 BFGS: 235 13:39:44 -723.839835 4.647178 BFGS: 236 13:39:46 -724.078858 5.335898 BFGS: 237 13:39:47 -724.307029 6.058931 BFGS: 238 13:39:49 -724.477090 6.288496 BFGS: 239 13:39:50 -724.644015 5.816301 BFGS: 240 13:39:52 -724.781338 4.824626 BFGS: 241 13:39:54 -724.850547 4.039964 BFGS: 242 13:39:55 -724.906275 3.625804 BFGS: 243 13:39:56 -724.963028 3.345733 BFGS: 244 13:39:58 -725.037812 3.458412 BFGS: 245 13:40:00 -725.106281 3.643188 BFGS: 246 13:40:02 -725.174930 3.561633 BFGS: 247 13:40:04 -725.245159 3.363566 BFGS: 248 13:40:05 -725.315358 2.868224 BFGS: 249 13:40:06 -725.383946 2.419890 BFGS: 250 13:40:07 -725.449892 2.412730 BFGS: 251 13:40:09 -725.515383 2.267253 BFGS: 252 13:40:10 -725.575252 1.971762 BFGS: 253 13:40:12 -725.652348 2.099708 BFGS: 254 13:40:14 -725.715960 2.015878 BFGS: 255 13:40:15 -725.764647 2.121015 BFGS: 256 13:40:17 -725.796341 1.779651 BFGS: 257 13:40:18 -725.813963 1.809418 BFGS: 258 13:40:20 -725.829422 1.821323 BFGS: 259 13:40:21 -725.851139 1.648024 BFGS: 260 13:40:23 -725.879021 1.801038 BFGS: 261 13:40:24 -725.902006 1.842252 BFGS: 262 13:40:26 -725.917426 1.814889 BFGS: 263 13:40:27 -725.930320 1.739303 BFGS: 264 13:40:29 -725.945125 2.072659 BFGS: 265 13:40:31 -725.963875 2.159746 BFGS: 266 13:40:32 -725.983977 2.061007 BFGS: 267 13:40:34 -726.000609 1.556472 BFGS: 268 13:40:35 -726.011528 1.228125 BFGS: 269 13:40:37 -726.018963 1.230590 BFGS: 270 13:40:39 -726.025218 1.259874 BFGS: 271 13:40:40 -726.031529 1.313322 BFGS: 272 13:40:41 -726.038198 1.294132 BFGS: 273 13:40:43 -726.044535 1.251069 BFGS: 274 13:40:45 -726.049730 1.128092 BFGS: 275 13:40:47 -726.054082 1.051418 BFGS: 276 13:40:48 -726.058436 0.942432 BFGS: 277 13:40:50 -726.063780 0.949075 BFGS: 278 13:40:51 -726.070659 0.973665 BFGS: 279 13:40:53 -726.078987 1.008985 BFGS: 280 13:40:55 -726.088374 1.087321 BFGS: 281 13:40:56 -726.098324 1.120426 BFGS: 282 13:40:57 -726.108480 1.085332 BFGS: 283 13:40:59 -726.117587 1.069292 BFGS: 284 13:41:00 -726.125650 1.068981 BFGS: 285 13:41:02 -726.132909 1.048774 BFGS: 286 13:41:03 -726.140305 1.021040 BFGS: 287 13:41:05 -726.147665 0.988760 BFGS: 288 13:41:07 -726.154708 0.960357 BFGS: 289 13:41:08 -726.162562 0.913178 BFGS: 290 13:41:10 -726.172570 0.825759 BFGS: 291 13:41:11 -726.183811 0.811001 BFGS: 292 13:41:13 -726.194450 0.761603 BFGS: 293 13:41:14 -726.202506 0.680826 BFGS: 294 13:41:16 -726.208270 0.648700 BFGS: 295 13:41:17 -726.212450 0.614924 BFGS: 296 13:41:18 -726.215553 0.565622 BFGS: 297 13:41:20 -726.217677 0.537500 BFGS: 298 13:41:21 -726.219056 0.568446 BFGS: 299 13:41:23 -726.219898 0.576116 BFGS: 300 13:41:25 -726.220497 0.572688 BFGS: 301 13:41:26 -726.221079 0.539410 BFGS: 302 13:41:28 -726.221902 0.494864 BFGS: 303 13:41:29 -726.223130 0.457723 BFGS: 304 13:41:31 -726.224699 0.390821 BFGS: 305 13:41:32 -726.226229 0.356260 BFGS: 306 13:41:34 -726.227519 0.307903 BFGS: 307 13:41:35 -726.228817 0.252775 BFGS: 308 13:41:37 -726.230222 0.239732 BFGS: 309 13:41:39 -726.231521 0.211414 BFGS: 310 13:41:40 -726.232342 0.166158 BFGS: 311 13:41:42 -726.232843 0.121821 BFGS: 312 13:41:43 -726.233226 0.112883 BFGS: 313 13:41:45 -726.233547 0.085358 BFGS: 314 13:41:47 -726.233728 0.056435 BFGS: 315 13:41:48 -726.233799 0.051380 BFGS: 316 13:41:50 -726.233828 0.043357 BFGS: 317 13:41:51 -726.233844 0.036149 BFGS: 318 13:41:53 -726.233853 0.027384 BFGS: 319 13:41:54 -726.233860 0.024177 BFGS: 320 13:41:56 -726.233866 0.019699 BFGS: 321 13:41:57 -726.233873 0.014251 BFGS: 322 13:41:59 -726.233880 0.010447 BFGS: 323 13:42:00 -726.233884 0.005811 BFGS: 324 13:42:02 -726.233885 0.002695 BFGS: 325 13:42:04 -726.233885 0.001615 BFGS: 326 13:42:05 -726.233886 0.001131 BFGS: 327 13:42:06 -726.233886 0.000777 BFGS: 328 13:42:08 -726.233886 0.000408 BFGS: 329 13:42:09 -726.233886 0.000149 BFGS: 330 13:42:11 -726.233886 0.000053 BFGS: 331 13:42:13 -726.233886 0.000021 BFGS: 332 13:42:14 -726.233886 0.000011 BFGS: 333 13:42:16 -726.233886 0.000005 BFGS: 334 13:42:17 -726.233886 0.000002 BFGS: 335 13:42:19 -726.233886 0.000001 BFGS: 336 13:42:20 -726.233886 0.000001 BFGS: 337 13:42:21 -726.233886 0.000001 BFGS: 338 13:42:23 -726.233886 0.000000 BFGS: 339 13:42:24 -726.233886 0.000000 BFGS: 340 13:42:26 -726.233886 0.000000 BFGS: 341 13:42:27 -726.233886 0.000000 BFGS: 342 13:42:29 -726.233886 0.000000 BFGS: 343 13:42:30 -726.233886 0.000000 BFGS: 344 13:42:31 -726.233886 0.000000 BFGS: 345 13:42:32 -726.233886 0.000000 BFGS: 346 13:42:34 -726.233886 0.000000 BFGS: 347 13:42:35 -726.233886 0.000000 BFGS: 348 13:42:37 -726.233886 0.000000 BFGS: 349 13:42:39 -726.233886 0.000000 BFGS: 350 13:42:40 -726.233886 0.000000 BFGS: 351 13:42:42 -726.233886 0.000000 BFGS: 352 13:42:43 -726.233886 0.000000 Minimization converged after 352 steps. Maximum force component: 1.0168859028534146e-08 eV/Angstrom Maximum stress component: 5.681811193132803e-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] [1.28077059e-15 5.00000000e-01 1.62328621e-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([[5.547775213052374, 0.5372343425670841, 0.3744652620564674], [2.4234240323377083, 5.157238258729908, 0.057214099705544794], [2.768581649985714, 1.7645457510133835, 7.4641008846569585]]) forces = [[ 5.37116363e-09 9.27081838e-11 4.94355745e-10] [-5.37116363e-09 -9.27081838e-11 -4.94355745e-10] [ 3.06822318e-09 5.14721241e-10 -2.03248627e-09] [-3.06822318e-09 -5.14721241e-10 2.03248627e-09] [-9.23163155e-09 -7.97424196e-11 4.43702191e-09] [ 9.23163155e-09 7.97424196e-11 -4.43702191e-09] [ 9.15138697e-10 3.49030776e-09 -2.80035365e-09] [-9.15138697e-10 -3.49030776e-09 2.80035365e-09] [-1.67770955e-09 -4.63425183e-09 2.31917355e-09] [ 1.67770955e-09 4.63425183e-09 -2.31917355e-09] [ 3.88944074e-09 -1.01688590e-08 1.02996295e-09] [-3.88944074e-09 1.01688590e-08 -1.02996295e-09] [-9.64995194e-10 -4.21698033e-09 -3.71019355e-09] [ 9.64995194e-10 4.21698033e-09 3.71019355e-09] [-2.11770741e-09 1.70214023e-10 -2.39582674e-10] [ 2.11770741e-09 -1.70214023e-10 2.39582674e-10] [-3.94852475e-09 8.02656145e-09 1.44095584e-09] [ 3.94852475e-09 -8.02656145e-09 -1.44095584e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.60626681e-10 7.65884796e-09 -4.01452183e-09] [-9.60626681e-10 -7.65884796e-09 4.01452183e-09] [-4.64873762e-10 5.79175055e-09 3.95291259e-09] [ 4.64873762e-10 -5.79175055e-09 -3.95291259e-09] [ 1.10418407e-09 -6.47321732e-09 -3.47107123e-09] [-1.10418407e-09 6.47321732e-09 3.47107123e-09] [-1.62602006e-09 2.53069720e-09 8.91999375e-09] [ 1.62602006e-09 -2.53069720e-09 -8.91999375e-09]] stress = [-2.68609310e-10 5.68181119e-10 4.15423419e-10 -3.22042440e-10 -2.55135290e-10 5.04030513e-10] energy per atom = -25.936924486496935 =============================================== 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.