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 17:12:15 -186.139852 258.2055 BFGS: 1 17:12:15 -258.002449 107.7173 BFGS: 2 17:12:15 -275.749431 125.2150 BFGS: 3 17:12:15 -288.596137 101.8927 BFGS: 4 17:12:15 -299.104260 86.1979 BFGS: 5 17:12:15 -308.481298 70.4451 BFGS: 6 17:12:15 -317.341775 63.8937 BFGS: 7 17:12:15 -325.597734 57.2370 BFGS: 8 17:12:15 -333.941230 50.8975 BFGS: 9 17:12:16 -342.586538 43.6410 BFGS: 10 17:12:16 -351.615188 35.8011 BFGS: 11 17:12:16 -360.290744 29.9438 BFGS: 12 17:12:16 -368.043294 24.4720 BFGS: 13 17:12:16 -375.497231 20.4392 BFGS: 14 17:12:16 -382.516996 18.6535 BFGS: 15 17:12:16 -388.934830 16.4213 BFGS: 16 17:12:16 -395.003966 15.2796 BFGS: 17 17:12:16 -400.735772 13.8905 BFGS: 18 17:12:16 -405.816767 13.1502 BFGS: 19 17:12:16 -410.592528 12.6151 BFGS: 20 17:12:16 -415.110680 12.5463 BFGS: 21 17:12:16 -419.429313 12.4613 BFGS: 22 17:12:16 -423.618624 12.2719 BFGS: 23 17:12:16 -427.752808 12.2959 BFGS: 24 17:12:16 -431.904273 12.3119 BFGS: 25 17:12:16 -436.449275 12.9376 BFGS: 26 17:12:16 -440.259942 14.0858 BFGS: 27 17:12:16 -445.459581 15.1926 BFGS: 28 17:12:16 -451.090963 14.9633 BFGS: 29 17:12:16 -456.861797 15.3774 BFGS: 30 17:12:16 -462.751323 15.2236 BFGS: 31 17:12:16 -468.137263 15.2942 BFGS: 32 17:12:16 -473.091913 15.7172 BFGS: 33 17:12:16 -477.024916 16.1661 BFGS: 34 17:12:16 -480.766823 16.3893 BFGS: 35 17:12:16 -484.042234 16.6461 BFGS: 36 17:12:16 -487.070348 16.7125 BFGS: 37 17:12:17 -490.032550 16.8400 BFGS: 38 17:12:17 -492.889407 16.8267 BFGS: 39 17:12:17 -495.761137 16.8525 BFGS: 40 17:12:17 -498.624507 16.7983 BFGS: 41 17:12:17 -501.523561 16.7517 BFGS: 42 17:12:17 -504.443837 16.6732 BFGS: 43 17:12:17 -507.368928 16.5767 BFGS: 44 17:12:17 -510.277508 16.4697 BFGS: 45 17:12:17 -513.142357 16.3732 BFGS: 46 17:12:17 -515.942329 16.2969 BFGS: 47 17:12:17 -518.686033 16.2508 BFGS: 48 17:12:17 -521.390639 16.3840 BFGS: 49 17:12:17 -524.075440 16.6305 BFGS: 50 17:12:17 -526.732975 16.8737 BFGS: 51 17:12:17 -529.348520 17.0158 BFGS: 52 17:12:17 -531.879753 17.0084 BFGS: 53 17:12:17 -534.273699 16.9427 BFGS: 54 17:12:17 -536.572273 16.8902 BFGS: 55 17:12:17 -538.835034 16.8509 BFGS: 56 17:12:17 -541.106984 16.8216 BFGS: 57 17:12:17 -543.370842 16.7845 BFGS: 58 17:12:17 -545.645199 16.7462 BFGS: 59 17:12:18 -547.925125 16.6836 BFGS: 60 17:12:18 -550.199721 16.6034 BFGS: 61 17:12:18 -552.425682 16.5049 BFGS: 62 17:12:18 -554.562658 16.4030 BFGS: 63 17:12:18 -556.614869 16.3302 BFGS: 64 17:12:18 -558.618556 16.2589 BFGS: 65 17:12:18 -560.598369 16.2150 BFGS: 66 17:12:18 -562.561857 16.1534 BFGS: 67 17:12:18 -564.524757 16.1039 BFGS: 68 17:12:18 -566.487263 16.0337 BFGS: 69 17:12:18 -568.468806 15.9799 BFGS: 70 17:12:18 -570.462004 15.9007 BFGS: 71 17:12:18 -572.487212 15.8344 BFGS: 72 17:12:18 -574.547381 15.7586 BFGS: 73 17:12:19 -576.639273 15.6772 BFGS: 74 17:12:19 -578.735172 15.5903 BFGS: 75 17:12:19 -580.828854 15.4931 BFGS: 76 17:12:19 -582.912854 15.3825 BFGS: 77 17:12:19 -584.978580 15.2322 BFGS: 78 17:12:19 -587.016111 15.0344 BFGS: 79 17:12:19 -589.016585 14.7697 BFGS: 80 17:12:19 -590.985329 14.9064 BFGS: 81 17:12:19 -592.866244 15.2274 BFGS: 82 17:12:19 -594.693364 15.4459 BFGS: 83 17:12:19 -596.497158 15.6651 BFGS: 84 17:12:19 -598.300361 15.7110 BFGS: 85 17:12:19 -600.103598 15.8779 BFGS: 86 17:12:19 -601.915281 15.7650 BFGS: 87 17:12:19 -603.730053 15.7720 BFGS: 88 17:12:20 -605.555218 15.5878 BFGS: 89 17:12:20 -607.362112 15.8069 BFGS: 90 17:12:20 -609.147335 15.8160 BFGS: 91 17:12:20 -610.871688 16.2162 BFGS: 92 17:12:20 -612.571639 16.2451 BFGS: 93 17:12:20 -614.231162 16.4944 BFGS: 94 17:12:20 -615.854667 16.5633 BFGS: 95 17:12:20 -617.452955 16.7943 BFGS: 96 17:12:20 -619.000811 16.8815 BFGS: 97 17:12:20 -620.524597 17.0414 BFGS: 98 17:12:20 -621.967726 17.1955 BFGS: 99 17:12:20 -623.355451 17.2837 BFGS: 100 17:12:20 -624.684263 17.5667 BFGS: 101 17:12:20 -625.963644 17.5195 BFGS: 102 17:12:21 -627.208130 18.1343 BFGS: 103 17:12:21 -628.414988 19.0671 BFGS: 104 17:12:21 -629.597801 20.0728 BFGS: 105 17:12:21 -630.760162 20.8566 BFGS: 106 17:12:21 -631.902257 21.8724 BFGS: 107 17:12:21 -633.031571 22.5493 BFGS: 108 17:12:21 -634.149039 23.5377 BFGS: 109 17:12:21 -635.250789 24.1417 BFGS: 110 17:12:21 -636.347420 25.0656 BFGS: 111 17:12:21 -637.422384 25.6853 BFGS: 112 17:12:21 -638.492174 26.4691 BFGS: 113 17:12:21 -639.540947 27.1585 BFGS: 114 17:12:21 -640.578360 27.8123 BFGS: 115 17:12:22 -641.597108 28.5493 BFGS: 116 17:12:22 -642.599152 29.1283 BFGS: 117 17:12:22 -643.584844 29.8519 BFGS: 118 17:12:22 -644.554396 30.4268 BFGS: 119 17:12:22 -645.508070 31.1015 BFGS: 120 17:12:22 -646.450361 31.6851 BFGS: 121 17:12:23 -647.376930 32.3090 BFGS: 122 17:12:23 -648.297769 32.8967 BFGS: 123 17:12:23 -649.203860 33.4845 BFGS: 124 17:12:23 -650.109848 34.0498 BFGS: 125 17:12:24 -651.004420 34.6225 BFGS: 126 17:12:24 -651.901286 35.1402 BFGS: 127 17:12:24 -652.790993 35.7159 BFGS: 128 17:12:24 -653.682913 36.1766 BFGS: 129 17:12:25 -654.573876 36.7443 BFGS: 130 17:12:25 -655.466471 37.1449 BFGS: 131 17:12:25 -656.361635 37.6964 BFGS: 132 17:12:26 -657.258097 38.0386 BFGS: 133 17:12:26 -658.158174 38.5457 BFGS: 134 17:12:26 -659.060474 38.8675 BFGS: 135 17:12:26 -659.966007 39.2684 BFGS: 136 17:12:27 -660.875136 39.5752 BFGS: 137 17:12:27 -661.787716 39.8751 BFGS: 138 17:12:27 -662.704727 40.1214 BFGS: 139 17:12:27 -663.624022 40.3249 BFGS: 140 17:12:28 -664.547110 40.4883 BFGS: 141 17:12:28 -665.471824 40.5870 BFGS: 142 17:12:28 -666.400090 40.6452 BFGS: 143 17:12:29 -667.330151 40.6270 BFGS: 144 17:12:29 -668.262731 40.5823 BFGS: 145 17:12:29 -669.200043 40.4240 BFGS: 146 17:12:30 -670.136020 40.3012 BFGS: 147 17:12:30 -671.080285 39.9476 BFGS: 148 17:12:30 -672.019454 39.7716 BFGS: 149 17:12:31 -672.968018 39.2594 BFGS: 150 17:12:31 -673.914422 38.9569 BFGS: 151 17:12:31 -674.867169 38.3712 BFGS: 152 17:12:32 -675.823228 37.9497 BFGS: 153 17:12:32 -676.784397 37.2617 BFGS: 154 17:12:32 -677.753293 36.7790 BFGS: 155 17:12:33 -678.724022 35.9794 BFGS: 156 17:12:33 -679.705683 35.4608 BFGS: 157 17:12:34 -680.687644 34.6018 BFGS: 158 17:12:34 -681.681867 34.0145 BFGS: 159 17:12:34 -682.677891 33.1624 BFGS: 160 17:12:35 -683.680594 32.5092 BFGS: 161 17:12:35 -684.667648 31.6867 BFGS: 162 17:12:35 -685.641324 31.0290 BFGS: 163 17:12:36 -686.602238 30.2328 BFGS: 164 17:12:36 -687.546095 29.5958 BFGS: 165 17:12:37 -688.479529 28.8229 BFGS: 166 17:12:37 -689.391668 28.1969 BFGS: 167 17:12:37 -690.294615 27.4619 BFGS: 168 17:12:38 -691.175139 26.8315 BFGS: 169 17:12:38 -692.045960 26.1498 BFGS: 170 17:12:38 -692.896758 25.5107 BFGS: 171 17:12:39 -693.736248 24.8755 BFGS: 172 17:12:39 -694.557234 24.2355 BFGS: 173 17:12:39 -695.365689 23.6430 BFGS: 174 17:12:40 -696.158225 23.0076 BFGS: 175 17:12:40 -696.936948 22.4545 BFGS: 176 17:12:40 -697.701516 21.8344 BFGS: 177 17:12:41 -698.451305 21.3055 BFGS: 178 17:12:41 -699.188547 20.7201 BFGS: 179 17:12:41 -699.910270 20.2053 BFGS: 180 17:12:42 -700.619565 19.6600 BFGS: 181 17:12:42 -701.314179 19.1577 BFGS: 182 17:12:42 -701.996200 18.6512 BFGS: 183 17:12:42 -702.663954 18.1669 BFGS: 184 17:12:43 -703.318157 17.6844 BFGS: 185 17:12:43 -703.958230 17.2190 BFGS: 186 17:12:43 -704.584500 16.7629 BFGS: 187 17:12:44 -705.196313 16.3214 BFGS: 188 17:12:44 -705.793976 15.8866 BFGS: 189 17:12:45 -706.377297 15.4688 BFGS: 190 17:12:45 -706.946392 15.0547 BFGS: 191 17:12:45 -707.501209 14.6589 BFGS: 192 17:12:46 -708.041690 14.2644 BFGS: 193 17:12:46 -708.567820 13.8903 BFGS: 194 17:12:46 -709.079604 13.5122 BFGS: 195 17:12:46 -709.577486 13.1579 BFGS: 196 17:12:46 -710.061336 12.7934 BFGS: 197 17:12:46 -710.530926 12.4588 BFGS: 198 17:12:46 -710.986706 12.1025 BFGS: 199 17:12:47 -711.427952 11.7833 BFGS: 200 17:12:47 -711.855746 11.4349 BFGS: 201 17:12:47 -712.268868 11.1301 BFGS: 202 17:12:47 -712.668481 10.7832 BFGS: 203 17:12:47 -713.052838 10.4888 BFGS: 204 17:12:47 -713.423579 10.1402 BFGS: 205 17:12:47 -713.778689 9.9484 BFGS: 206 17:12:47 -714.119928 9.7831 BFGS: 207 17:12:47 -714.445042 9.6195 BFGS: 208 17:12:47 -714.755842 9.4271 BFGS: 209 17:12:47 -715.050269 9.2288 BFGS: 210 17:12:47 -715.330040 8.9936 BFGS: 211 17:12:47 -715.593977 8.7478 BFGS: 212 17:12:47 -715.843785 8.4501 BFGS: 213 17:12:48 -716.079645 8.1209 BFGS: 214 17:12:48 -716.306585 7.7200 BFGS: 215 17:12:48 -716.531786 7.2462 BFGS: 216 17:12:48 -716.778949 6.6439 BFGS: 217 17:12:49 -717.113922 5.8359 BFGS: 218 17:12:49 -717.611771 6.0811 BFGS: 219 17:12:49 -718.097567 6.2830 BFGS: 220 17:12:50 -718.528489 6.3397 BFGS: 221 17:12:50 -718.943036 6.3203 BFGS: 222 17:12:50 -719.348621 6.2521 BFGS: 223 17:12:51 -719.748862 6.1404 BFGS: 224 17:12:51 -720.143800 5.9914 BFGS: 225 17:12:52 -720.533273 5.8043 BFGS: 226 17:12:52 -720.916333 5.5802 BFGS: 227 17:12:52 -721.291849 5.3941 BFGS: 228 17:12:53 -721.658764 5.3755 BFGS: 229 17:12:53 -722.015962 5.3146 BFGS: 230 17:12:54 -722.361745 5.2066 BFGS: 231 17:12:54 -722.694121 5.0477 BFGS: 232 17:12:54 -723.010350 4.8291 BFGS: 233 17:12:55 -723.307610 4.5473 BFGS: 234 17:12:55 -723.583870 4.4378 BFGS: 235 17:12:56 -723.839835 4.6472 BFGS: 236 17:12:56 -724.078858 5.3359 BFGS: 237 17:12:56 -724.307029 6.0589 BFGS: 238 17:12:57 -724.477090 6.2885 BFGS: 239 17:12:57 -724.644015 5.8163 BFGS: 240 17:12:58 -724.781338 4.8246 BFGS: 241 17:12:58 -724.850547 4.0400 BFGS: 242 17:12:58 -724.906275 3.6258 BFGS: 243 17:12:59 -724.963028 3.3457 BFGS: 244 17:12:59 -725.037812 3.4584 BFGS: 245 17:12:59 -725.106281 3.6432 BFGS: 246 17:13:00 -725.174930 3.5616 BFGS: 247 17:13:00 -725.245159 3.3636 BFGS: 248 17:13:01 -725.315358 2.8682 BFGS: 249 17:13:01 -725.383946 2.4199 BFGS: 250 17:13:02 -725.449892 2.4127 BFGS: 251 17:13:02 -725.515383 2.2673 BFGS: 252 17:13:02 -725.575252 1.9718 BFGS: 253 17:13:02 -725.652348 2.0997 BFGS: 254 17:13:03 -725.715960 2.0159 BFGS: 255 17:13:03 -725.764647 2.1210 BFGS: 256 17:13:03 -725.796341 1.7797 BFGS: 257 17:13:04 -725.813963 1.8094 BFGS: 258 17:13:04 -725.829422 1.8213 BFGS: 259 17:13:04 -725.851139 1.6480 BFGS: 260 17:13:05 -725.879021 1.8010 BFGS: 261 17:13:05 -725.902006 1.8423 BFGS: 262 17:13:06 -725.917426 1.8149 BFGS: 263 17:13:06 -725.930320 1.7393 BFGS: 264 17:13:07 -725.945125 2.0727 BFGS: 265 17:13:07 -725.963875 2.1597 BFGS: 266 17:13:08 -725.983977 2.0610 BFGS: 267 17:13:08 -726.000609 1.5565 BFGS: 268 17:13:09 -726.011528 1.2281 BFGS: 269 17:13:09 -726.018963 1.2306 BFGS: 270 17:13:10 -726.025218 1.2599 BFGS: 271 17:13:10 -726.031529 1.3133 BFGS: 272 17:13:10 -726.038198 1.2941 BFGS: 273 17:13:11 -726.044535 1.2511 BFGS: 274 17:13:11 -726.049730 1.1281 BFGS: 275 17:13:11 -726.054082 1.0514 BFGS: 276 17:13:12 -726.058436 0.9424 BFGS: 277 17:13:12 -726.063780 0.9491 BFGS: 278 17:13:12 -726.070659 0.9737 BFGS: 279 17:13:13 -726.078987 1.0090 BFGS: 280 17:13:13 -726.088374 1.0873 BFGS: 281 17:13:13 -726.098324 1.1204 BFGS: 282 17:13:13 -726.108480 1.0853 BFGS: 283 17:13:14 -726.117587 1.0693 BFGS: 284 17:13:14 -726.125650 1.0690 BFGS: 285 17:13:15 -726.132909 1.0488 BFGS: 286 17:13:15 -726.140305 1.0210 BFGS: 287 17:13:15 -726.147665 0.9888 BFGS: 288 17:13:15 -726.154708 0.9604 BFGS: 289 17:13:16 -726.162562 0.9132 BFGS: 290 17:13:16 -726.172570 0.8258 BFGS: 291 17:13:16 -726.183811 0.8110 BFGS: 292 17:13:16 -726.194450 0.7616 BFGS: 293 17:13:16 -726.202506 0.6808 BFGS: 294 17:13:17 -726.208270 0.6487 BFGS: 295 17:13:17 -726.212450 0.6149 BFGS: 296 17:13:17 -726.215553 0.5656 BFGS: 297 17:13:17 -726.217677 0.5375 BFGS: 298 17:13:17 -726.219056 0.5684 BFGS: 299 17:13:17 -726.219898 0.5761 BFGS: 300 17:13:17 -726.220497 0.5727 BFGS: 301 17:13:17 -726.221079 0.5394 BFGS: 302 17:13:17 -726.221902 0.4949 BFGS: 303 17:13:17 -726.223130 0.4577 BFGS: 304 17:13:17 -726.224699 0.3908 BFGS: 305 17:13:17 -726.226229 0.3563 BFGS: 306 17:13:17 -726.227519 0.3079 BFGS: 307 17:13:17 -726.228817 0.2528 BFGS: 308 17:13:17 -726.230222 0.2397 BFGS: 309 17:13:17 -726.231521 0.2114 BFGS: 310 17:13:17 -726.232342 0.1662 BFGS: 311 17:13:17 -726.232843 0.1218 BFGS: 312 17:13:18 -726.233226 0.1129 BFGS: 313 17:13:18 -726.233547 0.0854 BFGS: 314 17:13:18 -726.233728 0.0564 BFGS: 315 17:13:18 -726.233799 0.0514 BFGS: 316 17:13:18 -726.233828 0.0434 BFGS: 317 17:13:18 -726.233844 0.0361 BFGS: 318 17:13:18 -726.233853 0.0274 BFGS: 319 17:13:18 -726.233860 0.0242 BFGS: 320 17:13:18 -726.233866 0.0197 BFGS: 321 17:13:18 -726.233873 0.0143 BFGS: 322 17:13:18 -726.233880 0.0104 BFGS: 323 17:13:18 -726.233884 0.0058 BFGS: 324 17:13:19 -726.233885 0.0027 BFGS: 325 17:13:19 -726.233885 0.0016 BFGS: 326 17:13:19 -726.233886 0.0011 BFGS: 327 17:13:19 -726.233886 0.0008 BFGS: 328 17:13:19 -726.233886 0.0004 BFGS: 329 17:13:19 -726.233886 0.0001 BFGS: 330 17:13:19 -726.233886 0.0001 BFGS: 331 17:13:19 -726.233886 0.0000 BFGS: 332 17:13:19 -726.233886 0.0000 BFGS: 333 17:13:19 -726.233886 0.0000 BFGS: 334 17:13:19 -726.233886 0.0000 BFGS: 335 17:13:20 -726.233886 0.0000 BFGS: 336 17:13:20 -726.233886 0.0000 BFGS: 337 17:13:20 -726.233886 0.0000 BFGS: 338 17:13:20 -726.233886 0.0000 BFGS: 339 17:13:20 -726.233886 0.0000 BFGS: 340 17:13:20 -726.233886 0.0000 BFGS: 341 17:13:21 -726.233886 0.0000 BFGS: 342 17:13:21 -726.233886 0.0000 BFGS: 343 17:13:21 -726.233886 0.0000 BFGS: 344 17:13:21 -726.233886 0.0000 BFGS: 345 17:13:21 -726.233886 0.0000 BFGS: 346 17:13:21 -726.233886 0.0000 BFGS: 347 17:13:21 -726.233886 0.0000 BFGS: 348 17:13:21 -726.233886 0.0000 BFGS: 349 17:13:21 -726.233886 0.0000 BFGS: 350 17:13:21 -726.233886 0.0000 BFGS: 351 17:13:21 -726.233886 0.0000 BFGS: 352 17:13:21 -726.233886 0.0000 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.