element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 14:17:28 -1441.445728 1.851067 BFGS: 1 14:17:28 -1442.027631 1.121431 BFGS: 2 14:17:29 -1442.483651 0.564616 BFGS: 3 14:17:29 -1442.809765 0.468640 BFGS: 4 14:17:29 -1442.998431 0.413855 BFGS: 5 14:17:30 -1443.104845 0.380637 BFGS: 6 14:17:30 -1443.258504 0.397657 BFGS: 7 14:17:30 -1443.429295 0.377033 BFGS: 8 14:17:31 -1443.573346 0.336403 BFGS: 9 14:17:31 -1443.702594 0.343970 BFGS: 10 14:17:32 -1443.864265 0.368545 BFGS: 11 14:17:32 -1443.995872 0.417042 BFGS: 12 14:17:33 -1444.114632 0.288363 BFGS: 13 14:17:33 -1444.184086 0.277906 BFGS: 14 14:17:33 -1444.234127 0.265024 BFGS: 15 14:17:34 -1444.288106 0.251628 BFGS: 16 14:17:34 -1444.347844 0.235760 BFGS: 17 14:17:35 -1444.411499 0.230879 BFGS: 18 14:17:36 -1444.473174 0.225216 BFGS: 19 14:17:36 -1444.541539 0.219383 BFGS: 20 14:17:37 -1444.602974 0.220954 BFGS: 21 14:17:38 -1444.666295 0.223278 BFGS: 22 14:17:38 -1444.722051 0.225404 BFGS: 23 14:17:39 -1444.774436 0.226904 BFGS: 24 14:17:39 -1444.819094 0.227287 BFGS: 25 14:17:40 -1444.858872 0.226332 BFGS: 26 14:17:40 -1444.891929 0.223599 BFGS: 27 14:17:41 -1444.920287 0.218389 BFGS: 28 14:17:41 -1444.944368 0.209725 BFGS: 29 14:17:42 -1444.966944 0.195697 BFGS: 30 14:17:42 -1444.982089 0.183858 BFGS: 31 14:17:43 -1444.995822 0.172200 BFGS: 32 14:17:43 -1445.004329 0.167659 BFGS: 33 14:17:44 -1445.015888 0.164585 BFGS: 34 14:17:45 -1445.029890 0.162346 BFGS: 35 14:17:45 -1445.041462 0.161562 BFGS: 36 14:17:45 -1445.050664 0.161118 BFGS: 37 14:17:46 -1445.058742 0.160678 BFGS: 38 14:17:46 -1445.066578 0.159931 BFGS: 39 14:17:47 -1445.075104 0.158725 BFGS: 40 14:17:47 -1445.084633 0.156768 BFGS: 41 14:17:48 -1445.094948 0.153849 BFGS: 42 14:17:48 -1445.105296 0.149599 BFGS: 43 14:17:48 -1445.114480 0.143366 BFGS: 44 14:17:49 -1445.120139 0.137725 BFGS: 45 14:17:49 -1445.126700 0.131460 BFGS: 46 14:17:50 -1445.137856 0.121199 BFGS: 47 14:17:50 -1445.150318 0.111291 BFGS: 48 14:17:50 -1445.161243 0.104041 BFGS: 49 14:17:51 -1445.171446 0.098189 BFGS: 50 14:17:51 -1445.181137 0.093166 BFGS: 51 14:17:52 -1445.190395 0.088671 BFGS: 52 14:17:52 -1445.199264 0.084523 BFGS: 53 14:17:53 -1445.207779 0.080630 BFGS: 54 14:17:53 -1445.215963 0.076934 BFGS: 55 14:17:54 -1445.223827 0.073395 BFGS: 56 14:17:54 -1445.231376 0.069984 BFGS: 57 14:17:55 -1445.238611 0.066682 BFGS: 58 14:17:55 -1445.245529 0.063474 BFGS: 59 14:17:56 -1445.252125 0.061912 BFGS: 60 14:17:56 -1445.258394 0.062427 BFGS: 61 14:17:57 -1445.264328 0.062648 BFGS: 62 14:17:57 -1445.269920 0.062551 BFGS: 63 14:17:57 -1445.275163 0.062110 BFGS: 64 14:17:58 -1445.280051 0.061293 BFGS: 65 14:17:58 -1445.284576 0.060060 BFGS: 66 14:17:59 -1445.288733 0.058365 BFGS: 67 14:17:59 -1445.292520 0.056144 BFGS: 68 14:18:00 -1445.295934 0.053309 BFGS: 69 14:18:00 -1445.298978 0.049734 BFGS: 70 14:18:00 -1445.301658 0.045214 BFGS: 71 14:18:01 -1445.303997 0.039383 BFGS: 72 14:18:01 -1445.306048 0.033646 BFGS: 73 14:18:02 -1445.307906 0.035081 BFGS: 74 14:18:02 -1445.309245 0.034664 BFGS: 75 14:18:03 -1445.311183 0.032114 BFGS: 76 14:18:03 -1445.311885 0.030069 BFGS: 77 14:18:04 -1445.312124 0.029639 BFGS: 78 14:18:05 -1445.312265 0.029629 BFGS: 79 14:18:05 -1445.312479 0.030060 BFGS: 80 14:18:06 -1445.312667 0.031058 BFGS: 81 14:18:07 -1445.312816 0.031868 BFGS: 82 14:18:08 -1445.312974 0.032293 BFGS: 83 14:18:09 -1445.313277 0.032386 BFGS: 84 14:18:10 -1445.313908 0.031715 BFGS: 85 14:18:10 -1445.315129 0.029486 BFGS: 86 14:18:10 -1445.316750 0.031164 BFGS: 87 14:18:11 -1445.318331 0.037341 BFGS: 88 14:18:11 -1445.319987 0.041055 BFGS: 89 14:18:12 -1445.321731 0.043275 BFGS: 90 14:18:12 -1445.323566 0.044574 BFGS: 91 14:18:12 -1445.325486 0.045286 BFGS: 92 14:18:13 -1445.327485 0.045589 BFGS: 93 14:18:13 -1445.329548 0.045575 BFGS: 94 14:18:14 -1445.331503 0.045297 BFGS: 95 14:18:14 -1445.333341 0.044794 BFGS: 96 14:18:14 -1445.335086 0.044086 BFGS: 97 14:18:15 -1445.336751 0.043181 BFGS: 98 14:18:15 -1445.338343 0.042084 BFGS: 99 14:18:15 -1445.339864 0.040798 BFGS: 100 14:18:16 -1445.341315 0.039322 BFGS: 101 14:18:16 -1445.342692 0.037655 BFGS: 102 14:18:16 -1445.343993 0.035796 BFGS: 103 14:18:17 -1445.345213 0.033741 BFGS: 104 14:18:17 -1445.346348 0.031484 BFGS: 105 14:18:17 -1445.347392 0.029019 BFGS: 106 14:18:18 -1445.348337 0.026335 BFGS: 107 14:18:18 -1445.349177 0.023416 BFGS: 108 14:18:19 -1445.349903 0.020237 BFGS: 109 14:18:19 -1445.350504 0.016762 BFGS: 110 14:18:19 -1445.350968 0.012927 BFGS: 111 14:18:20 -1445.351278 0.008611 BFGS: 112 14:18:20 -1445.351400 0.004627 BFGS: 113 14:18:20 -1445.351429 0.003355 BFGS: 114 14:18:21 -1445.351478 0.000664 BFGS: 115 14:18:21 -1445.351481 0.000261 BFGS: 116 14:18:21 -1445.351482 0.000272 BFGS: 117 14:18:22 -1445.351482 0.000274 BFGS: 118 14:18:22 -1445.351482 0.000268 BFGS: 119 14:18:22 -1445.351482 0.000263 BFGS: 120 14:18:23 -1445.351482 0.000258 BFGS: 121 14:18:23 -1445.351482 0.000252 BFGS: 122 14:18:24 -1445.351482 0.000240 BFGS: 123 14:18:24 -1445.351482 0.000219 BFGS: 124 14:18:24 -1445.351482 0.000206 BFGS: 125 14:18:25 -1445.351482 0.000299 BFGS: 126 14:18:25 -1445.351483 0.000409 BFGS: 127 14:18:26 -1445.351483 0.000413 BFGS: 128 14:18:26 -1445.351484 0.000244 BFGS: 129 14:18:27 -1445.351484 0.000066 BFGS: 130 14:18:27 -1445.351484 0.000022 BFGS: 131 14:18:27 -1445.351484 0.000009 BFGS: 132 14:18:28 -1445.351484 0.000003 BFGS: 133 14:18:28 -1445.351484 0.000001 BFGS: 134 14:18:28 -1445.351484 0.000000 BFGS: 135 14:18:29 -1445.351484 0.000000 BFGS: 136 14:18:29 -1445.351484 0.000000 BFGS: 137 14:18:29 -1445.351484 0.000000 Minimization converged after 137 steps. Maximum force component: 8.773135170159905e-09 eV/Angstrom Maximum stress component: 6.355340940640225e-11 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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.00000000e+00 3.28744977e-01 0.00000000e+00] [3.84515222e-36 6.71255023e-01 3.47758065e-35] [0.00000000e+00 8.28744977e-01 5.00000000e-01] [1.15630073e-35 1.71255023e-01 5.00000000e-01] [5.00000000e-01 3.28744977e-01 5.00000000e-01] [5.00000000e-01 6.71255023e-01 5.00000000e-01] [5.00000000e-01 8.28744977e-01 0.00000000e+00] [5.00000000e-01 1.71255023e-01 3.20153233e-35] [0.00000000e+00 0.00000000e+00 1.52524178e-01] [3.09427319e-36 5.83194704e-37 8.47475822e-01] [0.00000000e+00 5.00000000e-01 6.52524178e-01] [4.44236142e-36 5.00000000e-01 3.47475822e-01] [5.00000000e-01 1.34004024e-36 6.52524178e-01] [5.00000000e-01 7.57162680e-37 3.47475822e-01] [5.00000000e-01 5.00000000e-01 1.52524178e-01] [5.00000000e-01 5.00000000e-01 8.47475822e-01] [0.00000000e+00 8.09747381e-01 1.10336454e-01] [0.00000000e+00 1.90252619e-01 1.10336454e-01] [5.86527597e-37 8.09747381e-01 8.89663546e-01] [2.78682826e-36 1.90252619e-01 8.89663546e-01] [0.00000000e+00 3.09747381e-01 6.10336454e-01] [0.00000000e+00 6.90252619e-01 6.10336454e-01] [0.00000000e+00 3.09747381e-01 3.89663546e-01] [2.17869145e-36 6.90252619e-01 3.89663546e-01] [5.00000000e-01 8.09747381e-01 6.10336454e-01] [5.00000000e-01 1.90252619e-01 6.10336454e-01] [5.00000000e-01 8.09747381e-01 3.89663546e-01] [5.00000000e-01 1.90252619e-01 3.89663546e-01] [5.00000000e-01 3.09747381e-01 1.10336454e-01] [5.00000000e-01 6.90252619e-01 1.10336454e-01] [5.00000000e-01 3.09747381e-01 8.89663546e-01] [5.00000000e-01 6.90252619e-01 8.89663546e-01] [8.53908831e-01 1.13985204e-36 3.07963612e-01] [1.46091169e-01 0.00000000e+00 3.07963612e-01] [1.46091169e-01 0.00000000e+00 6.92036388e-01] [8.53908831e-01 0.00000000e+00 6.92036388e-01] [8.53908831e-01 5.00000000e-01 8.07963612e-01] [1.46091169e-01 5.00000000e-01 8.07963612e-01] [1.46091169e-01 5.00000000e-01 1.92036388e-01] [8.53908831e-01 5.00000000e-01 1.92036388e-01] [3.53908831e-01 4.73553491e-37 8.07963612e-01] [6.46091169e-01 3.33283414e-37 8.07963612e-01] [6.46091169e-01 0.00000000e+00 1.92036388e-01] [3.53908831e-01 1.81012184e-36 1.92036388e-01] [3.53908831e-01 5.00000000e-01 3.07963612e-01] [6.46091169e-01 5.00000000e-01 3.07963612e-01] [6.46091169e-01 5.00000000e-01 6.92036388e-01] [3.53908831e-01 5.00000000e-01 6.92036388e-01] [8.03225192e-01 8.18732429e-01 3.00778247e-01] [1.96774808e-01 1.81267571e-01 3.00778247e-01] [1.96774808e-01 8.18732429e-01 6.99221753e-01] [8.03225192e-01 1.81267571e-01 6.99221753e-01] [8.03225192e-01 3.18732429e-01 8.00778247e-01] [1.96774808e-01 6.81267571e-01 8.00778247e-01] [1.96774808e-01 3.18732429e-01 1.99221753e-01] [8.03225192e-01 6.81267571e-01 1.99221753e-01] [3.03225192e-01 8.18732429e-01 8.00778247e-01] [6.96774808e-01 1.81267571e-01 8.00778247e-01] [6.96774808e-01 8.18732429e-01 1.99221753e-01] [3.03225192e-01 1.81267571e-01 1.99221753e-01] [3.03225192e-01 3.18732429e-01 3.00778247e-01] [6.96774808e-01 6.81267571e-01 3.00778247e-01] [6.96774808e-01 3.18732429e-01 6.99221753e-01] [3.03225192e-01 6.81267571e-01 6.99221753e-01] [1.96774808e-01 1.81267571e-01 6.99221753e-01] [8.03225192e-01 8.18732429e-01 6.99221753e-01] [8.03225192e-01 1.81267571e-01 3.00778247e-01] [1.96774808e-01 8.18732429e-01 3.00778247e-01] [1.96774808e-01 6.81267571e-01 1.99221753e-01] [8.03225192e-01 3.18732429e-01 1.99221753e-01] [8.03225192e-01 6.81267571e-01 8.00778247e-01] [1.96774808e-01 3.18732429e-01 8.00778247e-01] [6.96774808e-01 1.81267571e-01 1.99221753e-01] [3.03225192e-01 8.18732429e-01 1.99221753e-01] [3.03225192e-01 1.81267571e-01 8.00778247e-01] [6.96774808e-01 8.18732429e-01 8.00778247e-01] [6.96774808e-01 6.81267571e-01 6.99221753e-01] [3.03225192e-01 3.18732429e-01 6.99221753e-01] [3.03225192e-01 6.81267571e-01 3.00778247e-01] [6.96774808e-01 3.18732429e-01 3.00778247e-01] [9.26005479e-01 3.65691859e-01 7.28809565e-01] [7.39945213e-02 6.34308141e-01 7.28809565e-01] [7.39945213e-02 3.65691859e-01 2.71190435e-01] [9.26005479e-01 6.34308141e-01 2.71190435e-01] [9.26005479e-01 8.65691859e-01 2.28809565e-01] [7.39945213e-02 1.34308141e-01 2.28809565e-01] [7.39945213e-02 8.65691859e-01 7.71190435e-01] [9.26005479e-01 1.34308141e-01 7.71190435e-01] [4.26005479e-01 3.65691859e-01 2.28809565e-01] [5.73994521e-01 6.34308141e-01 2.28809565e-01] [5.73994521e-01 3.65691859e-01 7.71190435e-01] [4.26005479e-01 6.34308141e-01 7.71190435e-01] [4.26005479e-01 8.65691859e-01 7.28809565e-01] [5.73994521e-01 1.34308141e-01 7.28809565e-01] [5.73994521e-01 8.65691859e-01 2.71190435e-01] [4.26005479e-01 1.34308141e-01 2.71190435e-01] [7.39945213e-02 6.34308141e-01 2.71190435e-01] [9.26005479e-01 3.65691859e-01 2.71190435e-01] [9.26005479e-01 6.34308141e-01 7.28809565e-01] [7.39945213e-02 3.65691859e-01 7.28809565e-01] [7.39945213e-02 1.34308141e-01 7.71190435e-01] [9.26005479e-01 8.65691859e-01 7.71190435e-01] [9.26005479e-01 1.34308141e-01 2.28809565e-01] [7.39945213e-02 8.65691859e-01 2.28809565e-01] [5.73994521e-01 6.34308141e-01 7.71190435e-01] [4.26005479e-01 3.65691859e-01 7.71190435e-01] [4.26005479e-01 6.34308141e-01 2.28809565e-01] [5.73994521e-01 3.65691859e-01 2.28809565e-01] [5.73994521e-01 1.34308141e-01 2.71190435e-01] [4.26005479e-01 8.65691859e-01 2.71190435e-01] [4.26005479e-01 1.34308141e-01 7.28809565e-01] [5.73994521e-01 8.65691859e-01 7.28809565e-01] [9.26249525e-01 3.56761782e-01 8.76563315e-01] [7.37504751e-02 6.43238218e-01 8.76563315e-01] [7.37504751e-02 3.56761782e-01 1.23436685e-01] [9.26249525e-01 6.43238218e-01 1.23436685e-01] [9.26249525e-01 8.56761782e-01 3.76563315e-01] [7.37504751e-02 1.43238218e-01 3.76563315e-01] [7.37504751e-02 8.56761782e-01 6.23436685e-01] [9.26249525e-01 1.43238218e-01 6.23436685e-01] [4.26249525e-01 3.56761782e-01 3.76563315e-01] [5.73750475e-01 6.43238218e-01 3.76563315e-01] [5.73750475e-01 3.56761782e-01 6.23436685e-01] [4.26249525e-01 6.43238218e-01 6.23436685e-01] [4.26249525e-01 8.56761782e-01 8.76563315e-01] [5.73750475e-01 1.43238218e-01 8.76563315e-01] [5.73750475e-01 8.56761782e-01 1.23436685e-01] [4.26249525e-01 1.43238218e-01 1.23436685e-01] [7.37504751e-02 6.43238218e-01 1.23436685e-01] [9.26249525e-01 3.56761782e-01 1.23436685e-01] [9.26249525e-01 6.43238218e-01 8.76563315e-01] [7.37504751e-02 3.56761782e-01 8.76563315e-01] [7.37504751e-02 1.43238218e-01 6.23436685e-01] [9.26249525e-01 8.56761782e-01 6.23436685e-01] [9.26249525e-01 1.43238218e-01 3.76563315e-01] [7.37504751e-02 8.56761782e-01 3.76563315e-01] [5.73750475e-01 6.43238218e-01 6.23436685e-01] [4.26249525e-01 3.56761782e-01 6.23436685e-01] [4.26249525e-01 6.43238218e-01 3.76563315e-01] [5.73750475e-01 3.56761782e-01 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3.34109213e-09 4.19367645e-09] [-6.69715587e-09 -3.34109213e-09 4.19367645e-09] [ 6.69715587e-09 -3.34109213e-09 4.19367645e-09] [-6.69715587e-09 3.34109213e-09 4.19367645e-09] [-6.69715587e-09 -3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 -3.34109213e-09 4.19367645e-09] [-6.69715587e-09 3.34109213e-09 4.19367645e-09] [-6.69715587e-09 -3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 -3.34109213e-09 4.19367645e-09] [-6.69715587e-09 3.34109213e-09 4.19367645e-09] [-6.69715587e-09 -3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 -3.34109213e-09 4.19367645e-09] [-6.69715587e-09 3.34109213e-09 4.19367645e-09] [-6.69715587e-09 -3.34109213e-09 -4.19367645e-09] [ 6.69715587e-09 3.34109213e-09 -4.19367645e-09] [-1.25062089e-29 -6.79127675e-31 -3.58112508e-30] [ 4.46650318e-30 1.35825535e-30 1.79056254e-30] [ 5.35980382e-30 1.35825535e-30 5.59550793e-31] [-6.25310445e-30 -2.03738302e-30 3.80494539e-30] [ 5.35980382e-30 2.03738302e-30 2.50398980e-30] [-1.19478960e-29 6.79127675e-31 4.70022666e-30] [-2.79156449e-30 -6.79127675e-31 5.37168761e-30] [ 1.07196076e-29 -1.35825535e-30 5.37168761e-30] [ 6.33064069e-47 -2.00866946e-09 6.22835641e-09] [ 1.78660127e-30 2.00866946e-09 6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 -6.22835641e-09] [-6.33064069e-47 2.00866946e-09 -6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 6.22835641e-09] [ 1.78660127e-30 2.00866946e-09 6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 -6.22835641e-09] [-6.33064069e-47 2.00866946e-09 -6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 6.22835641e-09] [ 1.78660127e-30 2.00866946e-09 6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 -6.22835641e-09] [-6.33064069e-47 2.00866946e-09 -6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 6.22835641e-09] [ 1.78660127e-30 2.00866946e-09 6.22835641e-09] [ 6.33064069e-47 -2.00866946e-09 -6.22835641e-09] [-6.33064069e-47 2.00866946e-09 -6.22835641e-09] [-4.83066656e-48 1.53273781e-10 -7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 -7.41714000e-09] [-4.83066656e-48 1.53273781e-10 7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 7.41714000e-09] [-4.83066656e-48 1.53273781e-10 -7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 -7.41714000e-09] [-4.83066656e-48 1.53273781e-10 7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 7.41714000e-09] [-4.83066656e-48 1.53273781e-10 -7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 -7.41714000e-09] [-4.83066656e-48 1.53273781e-10 7.41714000e-09] [-2.23325159e-31 -1.53273781e-10 7.41714000e-09] [-4.83066656e-48 1.53273781e-10 -7.41714000e-09] [ 4.83066656e-48 -1.53273781e-10 -7.41714000e-09] [-4.83066656e-48 1.53273781e-10 7.41714000e-09] [-2.23325159e-31 -1.53273781e-10 7.41714000e-09] [ 8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 -3.14704337e-09] [-8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 3.14704337e-09] [-8.77313517e-09 6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 -6.90530512e-10 -3.14704337e-09] [ 8.77313517e-09 6.90530512e-10 3.14704337e-09] [-8.77313517e-09 -6.90530512e-10 3.14704337e-09]] stress = [-4.15683920e-11 6.35534094e-11 -1.45139862e-11 0.00000000e+00 0.00000000e+00 -2.46776609e-48] energy per atom = -6.691442054271704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0