element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B3C_oC24_36_b_ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6166', '0.57931918', '0.4579338', '0.91521239', '0.88806025', '0.84233416', '0.55077816', '0.33470307', '0.16077174', '0.014325286', '0.37022628', '0.21212096', '0.49526244'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'Si'] representative atom coordinates = [[0.33470307 0.16077174 0.01432529] [0. 0.91521239 0.88806025] [0.37022628 0.21212096 0.49526244] [0. 0.84233416 0.55077816]] spacegroup = 36 cell = [[10.6166, 0, 0], [0, 6.1504, 0], [0, 0, 4.8617]] ========================================= Step Time Energy fmax BFGS: 0 13:24:02 -209.731792 36.8726 BFGS: 1 13:24:02 -221.353642 13.4489 BFGS: 2 13:24:02 -226.720859 9.2349 BFGS: 3 13:24:02 -230.233726 8.7261 BFGS: 4 13:24:02 -232.200540 7.1201 BFGS: 5 13:24:03 -233.161063 7.0282 BFGS: 6 13:24:03 -234.008026 6.9314 BFGS: 7 13:24:03 -234.805571 6.8402 BFGS: 8 13:24:03 -235.584395 6.7506 BFGS: 9 13:24:03 -236.357447 6.6630 BFGS: 10 13:24:03 -237.131109 6.5731 BFGS: 11 13:24:03 -237.908485 6.4791 BFGS: 12 13:24:03 -238.690654 6.3811 BFGS: 13 13:24:03 -239.477771 6.2811 BFGS: 14 13:24:03 -240.268761 6.1716 BFGS: 15 13:24:03 -241.063554 6.0551 BFGS: 16 13:24:03 -241.861224 5.9301 BFGS: 17 13:24:03 -242.660022 5.7954 BFGS: 18 13:24:03 -243.459281 5.6666 BFGS: 19 13:24:04 -244.255983 5.5118 BFGS: 20 13:24:04 -245.052636 5.3494 BFGS: 21 13:24:04 -245.848858 5.1861 BFGS: 22 13:24:04 -246.645024 5.0055 BFGS: 23 13:24:04 -247.443548 4.8162 BFGS: 24 13:24:04 -248.246269 4.7657 BFGS: 25 13:24:04 -249.054783 4.7663 BFGS: 26 13:24:04 -249.871490 4.7680 BFGS: 27 13:24:05 -250.698775 4.7722 BFGS: 28 13:24:05 -251.537138 4.7897 BFGS: 29 13:24:05 -252.385388 4.8000 BFGS: 30 13:24:05 -253.239404 4.8150 BFGS: 31 13:24:05 -254.093478 4.8290 BFGS: 32 13:24:06 -254.940765 4.8404 BFGS: 33 13:24:06 -255.778465 5.0016 BFGS: 34 13:24:06 -256.604793 5.1904 BFGS: 35 13:24:06 -257.413874 5.3782 BFGS: 36 13:24:06 -258.202989 5.5618 BFGS: 37 13:24:06 -258.969534 5.7348 BFGS: 38 13:24:07 -259.710477 5.8942 BFGS: 39 13:24:07 -260.424798 6.0469 BFGS: 40 13:24:07 -261.109421 6.1735 BFGS: 41 13:24:07 -261.764700 6.2936 BFGS: 42 13:24:07 -262.386101 6.3804 BFGS: 43 13:24:08 -262.976949 6.4712 BFGS: 44 13:24:08 -263.532148 6.5174 BFGS: 45 13:24:08 -264.058451 6.5822 BFGS: 46 13:24:08 -264.549106 6.5900 BFGS: 47 13:24:08 -265.013153 6.6158 BFGS: 48 13:24:09 -265.443914 6.5900 BFGS: 49 13:24:09 -265.849292 6.5796 BFGS: 50 13:24:09 -266.226685 6.5341 BFGS: 51 13:24:09 -266.581361 6.4935 BFGS: 52 13:24:10 -266.913301 6.4334 BFGS: 53 13:24:10 -267.226204 6.5079 BFGS: 54 13:24:10 -267.521179 6.6674 BFGS: 55 13:24:11 -267.801204 6.8196 BFGS: 56 13:24:11 -268.067492 6.9685 BFGS: 57 13:24:11 -268.322375 7.1034 BFGS: 58 13:24:11 -268.567164 7.2409 BFGS: 59 13:24:11 -268.803782 7.3601 BFGS: 60 13:24:11 -269.033377 7.4863 BFGS: 61 13:24:11 -269.257581 7.5868 BFGS: 62 13:24:11 -269.477274 7.7017 BFGS: 63 13:24:11 -269.693854 7.7779 BFGS: 64 13:24:12 -269.907762 7.8808 BFGS: 65 13:24:12 -270.120220 7.9286 BFGS: 66 13:24:12 -270.331009 8.0167 BFGS: 67 13:24:12 -270.541613 8.0274 BFGS: 68 13:24:12 -270.751461 8.0929 BFGS: 69 13:24:12 -270.961384 8.0762 BFGS: 70 13:24:13 -271.170559 8.1013 BFGS: 71 13:24:13 -271.380100 8.0665 BFGS: 72 13:24:13 -271.589029 8.0505 BFGS: 73 13:24:14 -271.798032 7.9921 BFGS: 74 13:24:14 -272.006190 7.9379 BFGS: 75 13:24:14 -272.213651 7.8523 BFGS: 76 13:24:14 -272.419685 7.7588 BFGS: 77 13:24:15 -272.624483 7.6409 BFGS: 78 13:24:15 -272.827519 7.5151 BFGS: 79 13:24:15 -273.028454 7.3729 BFGS: 80 13:24:15 -273.227019 7.2160 BFGS: 81 13:24:15 -273.423265 7.0449 BFGS: 82 13:24:16 -273.616537 6.8586 BFGS: 83 13:24:16 -273.807109 6.6605 BFGS: 84 13:24:16 -273.994043 6.4498 BFGS: 85 13:24:16 -274.169443 6.2395 BFGS: 86 13:24:17 -274.334016 6.0279 BFGS: 87 13:24:17 -274.489130 5.8175 BFGS: 88 13:24:17 -274.635997 5.6462 BFGS: 89 13:24:17 -274.776037 5.5868 BFGS: 90 13:24:17 -274.910635 5.5305 BFGS: 91 13:24:18 -275.041655 5.4667 BFGS: 92 13:24:18 -275.170546 5.4040 BFGS: 93 13:24:18 -275.299537 5.3325 BFGS: 94 13:24:18 -275.430024 5.2676 BFGS: 95 13:24:18 -275.564760 5.1785 BFGS: 96 13:24:19 -275.704398 5.0958 BFGS: 97 13:24:19 -275.853004 4.9852 BFGS: 98 13:24:19 -276.010649 4.8806 BFGS: 99 13:24:19 -276.182509 4.7539 BFGS: 100 13:24:19 -276.369724 4.6279 BFGS: 101 13:24:19 -276.575784 4.4941 BFGS: 102 13:24:20 -276.802743 4.3647 BFGS: 103 13:24:20 -277.055377 4.2311 BFGS: 104 13:24:20 -277.335664 4.2373 BFGS: 105 13:24:20 -277.644813 4.3134 BFGS: 106 13:24:20 -277.949521 4.3920 BFGS: 107 13:24:20 -278.250930 4.4681 BFGS: 108 13:24:20 -278.552229 4.5944 BFGS: 109 13:24:20 -278.855734 4.7788 BFGS: 110 13:24:20 -279.161500 4.9651 BFGS: 111 13:24:21 -279.470940 5.1449 BFGS: 112 13:24:21 -279.783795 5.3193 BFGS: 113 13:24:21 -280.100309 5.4829 BFGS: 114 13:24:21 -280.419475 5.6463 BFGS: 115 13:24:21 -280.740942 5.8047 BFGS: 116 13:24:22 -281.064537 5.9577 BFGS: 117 13:24:22 -281.390229 6.1033 BFGS: 118 13:24:22 -281.717251 6.2456 BFGS: 119 13:24:22 -282.045893 6.3823 BFGS: 120 13:24:22 -282.375747 6.5157 BFGS: 121 13:24:23 -282.707048 6.6486 BFGS: 122 13:24:23 -283.039844 6.7693 BFGS: 123 13:24:23 -283.373506 6.8819 BFGS: 124 13:24:23 -283.707634 6.9884 BFGS: 125 13:24:23 -284.037845 7.0875 BFGS: 126 13:24:24 -284.363022 7.1787 BFGS: 127 13:24:24 -284.683055 7.2630 BFGS: 128 13:24:24 -284.998057 7.3402 BFGS: 129 13:24:24 -285.308114 7.4105 BFGS: 130 13:24:24 -285.613333 7.4743 BFGS: 131 13:24:25 -285.914066 7.5304 BFGS: 132 13:24:25 -286.209949 7.5816 BFGS: 133 13:24:25 -286.501562 7.6271 BFGS: 134 13:24:25 -286.789088 7.6668 BFGS: 135 13:24:25 -287.072690 7.7011 BFGS: 136 13:24:25 -287.352808 7.7288 BFGS: 137 13:24:25 -287.629495 7.7533 BFGS: 138 13:24:26 -287.902777 7.7723 BFGS: 139 13:24:26 -288.172863 7.7863 BFGS: 140 13:24:26 -288.439996 7.7951 BFGS: 141 13:24:26 -288.704436 7.8017 BFGS: 142 13:24:26 -288.966173 7.8000 BFGS: 143 13:24:27 -289.225577 7.8359 BFGS: 144 13:24:27 -289.482860 7.9422 BFGS: 145 13:24:27 -289.737914 8.0444 BFGS: 146 13:24:27 -289.991250 8.1418 BFGS: 147 13:24:27 -290.242927 8.2369 BFGS: 148 13:24:27 -290.493220 8.3283 BFGS: 149 13:24:28 -290.742321 8.4159 BFGS: 150 13:24:28 -290.990422 8.4999 BFGS: 151 13:24:28 -291.237756 8.5803 BFGS: 152 13:24:28 -291.483903 8.6573 BFGS: 153 13:24:28 -291.729144 8.7297 BFGS: 154 13:24:28 -291.974515 8.7997 BFGS: 155 13:24:29 -292.219706 8.8643 BFGS: 156 13:24:29 -292.465544 8.9241 BFGS: 157 13:24:29 -292.711770 8.9790 BFGS: 158 13:24:29 -292.959290 9.0294 BFGS: 159 13:24:29 -293.207628 9.0750 BFGS: 160 13:24:29 -293.457859 9.1145 BFGS: 161 13:24:29 -293.710599 9.1477 BFGS: 162 13:24:29 -293.966192 9.1737 BFGS: 163 13:24:29 -294.225670 9.1918 BFGS: 164 13:24:29 -294.489944 9.2018 BFGS: 165 13:24:30 -294.760815 9.2006 BFGS: 166 13:24:30 -295.036087 9.1888 BFGS: 167 13:24:30 -295.320312 9.1578 BFGS: 168 13:24:30 -295.614819 9.1228 BFGS: 169 13:24:30 -295.922272 9.0608 BFGS: 170 13:24:30 -296.228288 8.9805 BFGS: 171 13:24:31 -296.535091 8.8801 BFGS: 172 13:24:31 -296.845333 8.7585 BFGS: 173 13:24:31 -297.162093 8.6141 BFGS: 174 13:24:31 -297.488570 8.4460 BFGS: 175 13:24:31 -297.828508 8.2527 BFGS: 176 13:24:31 -298.185988 8.0329 BFGS: 177 13:24:31 -298.525227 7.8134 BFGS: 178 13:24:31 -298.844485 7.6024 BFGS: 179 13:24:32 -299.152251 7.3995 BFGS: 180 13:24:32 -299.454085 7.2026 BFGS: 181 13:24:32 -299.753370 7.0120 BFGS: 182 13:24:32 -300.052739 6.8267 BFGS: 183 13:24:32 -300.352979 6.6403 BFGS: 184 13:24:32 -300.654645 6.4544 BFGS: 185 13:24:32 -300.958208 6.2850 BFGS: 186 13:24:32 -301.263951 6.2891 BFGS: 187 13:24:33 -301.572198 6.2803 BFGS: 188 13:24:33 -301.882879 6.2543 BFGS: 189 13:24:33 -302.195250 6.2144 BFGS: 190 13:24:33 -302.509071 6.1593 BFGS: 191 13:24:33 -302.824360 6.0900 BFGS: 192 13:24:33 -303.140590 6.0046 BFGS: 193 13:24:33 -303.457706 5.9044 BFGS: 194 13:24:33 -303.775134 5.7874 BFGS: 195 13:24:34 -304.093066 5.6536 BFGS: 196 13:24:34 -304.410939 5.5031 BFGS: 197 13:24:34 -304.728992 5.3314 BFGS: 198 13:24:34 -305.046259 5.1389 BFGS: 199 13:24:34 -305.362918 4.9254 BFGS: 200 13:24:34 -305.678395 4.6829 BFGS: 201 13:24:34 -305.992573 4.6478 BFGS: 202 13:24:34 -306.305943 4.8970 BFGS: 203 13:24:35 -306.617774 5.1814 BFGS: 204 13:24:35 -306.928848 5.5042 BFGS: 205 13:24:35 -307.194168 5.8249 BFGS: 206 13:24:35 -307.425504 6.1377 BFGS: 207 13:24:35 -307.632776 6.4286 BFGS: 208 13:24:35 -307.824429 6.7028 BFGS: 209 13:24:35 -308.006754 6.9568 BFGS: 210 13:24:35 -308.184683 7.1862 BFGS: 211 13:24:36 -308.362142 7.3865 BFGS: 212 13:24:36 -308.542447 7.5523 BFGS: 213 13:24:36 -308.728185 7.6773 BFGS: 214 13:24:36 -308.922239 7.7529 BFGS: 215 13:24:36 -309.127959 7.7663 BFGS: 216 13:24:36 -309.348818 7.7001 BFGS: 217 13:24:36 -309.590773 7.5228 BFGS: 218 13:24:36 -309.863804 7.1771 BFGS: 219 13:24:37 -310.190208 6.5220 BFGS: 220 13:24:37 -310.637836 4.9155 BFGS: 221 13:24:37 -310.997994 4.6609 BFGS: 222 13:24:37 -311.326871 4.1815 BFGS: 223 13:24:37 -311.610121 3.6277 BFGS: 224 13:24:37 -311.876766 2.9516 BFGS: 225 13:24:37 -312.127997 2.5058 BFGS: 226 13:24:38 -312.356868 1.9291 BFGS: 227 13:24:38 -312.496382 1.6429 BFGS: 228 13:24:38 -312.592647 1.5079 BFGS: 229 13:24:38 -312.692611 1.1095 BFGS: 230 13:24:38 -312.760793 0.6681 BFGS: 231 13:24:38 -312.808541 0.5709 BFGS: 232 13:24:38 -312.831546 0.4530 BFGS: 233 13:24:38 -312.841400 0.2993 BFGS: 234 13:24:39 -312.848489 0.1595 BFGS: 235 13:24:39 -312.849941 0.1160 BFGS: 236 13:24:39 -312.850573 0.0673 BFGS: 237 13:24:39 -312.850773 0.0250 BFGS: 238 13:24:39 -312.850811 0.0164 BFGS: 239 13:24:39 -312.850822 0.0085 BFGS: 240 13:24:39 -312.850826 0.0029 BFGS: 241 13:24:39 -312.850827 0.0019 BFGS: 242 13:24:40 -312.850828 0.0013 BFGS: 243 13:24:40 -312.850828 0.0009 BFGS: 244 13:24:40 -312.850828 0.0003 BFGS: 245 13:24:40 -312.850828 0.0001 BFGS: 246 13:24:40 -312.850828 0.0000 BFGS: 247 13:24:40 -312.850828 0.0000 BFGS: 248 13:24:40 -312.850828 0.0000 BFGS: 249 13:24:40 -312.850828 0.0000 BFGS: 250 13:24:41 -312.850828 0.0000 BFGS: 251 13:24:41 -312.850828 0.0000 BFGS: 252 13:24:41 -312.850828 0.0000 BFGS: 253 13:24:41 -312.850828 0.0000 BFGS: 254 13:24:41 -312.850828 0.0000 BFGS: 255 13:24:41 -312.850828 0.0000 Minimization converged after 255 steps. Maximum force component: 8.39008187281294e-09 eV/Angstrom Maximum stress component: 2.1999603244504535e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.55076171e-01 2.53936658e-01 3.46689770e-02] [6.44923829e-01 7.46063342e-01 5.34668977e-01] [3.55076171e-01 7.46063342e-01 5.34668977e-01] [6.44923829e-01 2.53936658e-01 3.46689770e-02] [8.55076171e-01 7.53936658e-01 3.46689770e-02] [1.44923829e-01 2.46063342e-01 5.34668977e-01] [8.55076171e-01 2.46063342e-01 5.34668977e-01] [1.44923829e-01 7.53936658e-01 3.46689770e-02] [3.34637613e-16 1.38948852e-11 7.84668977e-01] [3.34637613e-16 1.00000000e+00 2.84668977e-01] [5.00000000e-01 5.00000000e-01 7.84668977e-01] [5.00000000e-01 5.00000000e-01 2.84668977e-01] [3.45788376e-01 2.48639323e-01 5.34668977e-01] [6.54211624e-01 7.51360677e-01 3.46689770e-02] [3.45788376e-01 7.51360677e-01 3.46689770e-02] [6.54211624e-01 2.48639323e-01 5.34668977e-01] [8.45788376e-01 7.48639323e-01 5.34668977e-01] [1.54211624e-01 2.51360677e-01 3.46689770e-02] [8.45788376e-01 2.51360677e-01 3.46689770e-02] [1.54211624e-01 7.48639323e-01 5.34668977e-01] [3.34637613e-16 7.04840588e-01 5.34668977e-01] [3.34637613e-16 2.95159412e-01 3.46689770e-02] [5.00000000e-01 2.04840588e-01 5.34668977e-01] [5.00000000e-01 7.95159412e-01 3.46689770e-02]] cellpar = Cell([11.21929799743916, 4.534135200007931, 4.482684693405755]) forces = [[ 4.15281684e-10 2.32382704e-10 5.13560118e-10] [-4.15281684e-10 -2.32382704e-10 5.13560118e-10] [ 4.15281684e-10 -2.32382704e-10 5.13560118e-10] [-4.15281684e-10 2.32382704e-10 5.13560118e-10] [ 4.15281684e-10 2.32382704e-10 5.13560118e-10] [-4.15281684e-10 -2.32382704e-10 5.13560118e-10] [ 4.15281684e-10 -2.32382704e-10 5.13560118e-10] [-4.15281684e-10 2.32382704e-10 5.13560118e-10] [ 0.00000000e+00 3.44105076e-09 8.39008187e-09] [ 0.00000000e+00 -3.44105076e-09 8.39008187e-09] [ 0.00000000e+00 3.44105076e-09 8.39008187e-09] [ 0.00000000e+00 -3.44105076e-09 8.39008187e-09] [-1.49411610e-09 -4.85230845e-10 -7.53432675e-10] [ 1.49411610e-09 4.85230845e-10 -7.53432675e-10] [-1.49411610e-09 4.85230845e-10 -7.53432675e-10] [ 1.49411610e-09 -4.85230845e-10 -7.53432675e-10] [-1.49411610e-09 -4.85230845e-10 -7.53432675e-10] [ 1.49411610e-09 4.85230845e-10 -7.53432675e-10] [-1.49411610e-09 4.85230845e-10 -7.53432675e-10] [ 1.49411610e-09 -4.85230845e-10 -7.53432675e-10] [ 0.00000000e+00 8.01420770e-11 -7.91033648e-09] [ 0.00000000e+00 -8.01420770e-11 -7.91033648e-09] [ 0.00000000e+00 8.01420770e-11 -7.91033648e-09] [ 0.00000000e+00 -8.01420770e-11 -7.91033648e-09]] stress = [-2.47028969e-12 -6.47366065e-11 2.19996032e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.035451162598607 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3C_oC24_36_b_ab_a, while relaxed is A2B3C_oC24_63_g_ag_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.