element(s): ['Nb', 'Ni'] AFLOW prototype label: A5B_cF96_227_ef_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9334', '0.78630001', '0.81015905'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni'] representative atom coordinates = [[0.91130001 0.91130001 0.91130001] [0.31484095 0. 0. ] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.9334, 0, 0], [0, 11.9334, 0], [0, 0, 11.9334]] ========================================= Step Time Energy fmax BFGS: 0 16:44:42 -1931.501162 219.430113 BFGS: 1 16:44:42 -2218.172002 133.753699 BFGS: 2 16:44:42 -2242.874202 131.958338 BFGS: 3 16:44:43 -2264.552362 130.265031 BFGS: 4 16:44:43 -2285.114519 128.632374 BFGS: 5 16:44:43 -2305.338341 127.016909 BFGS: 6 16:44:44 -2325.294386 125.417130 BFGS: 7 16:44:45 -2345.000313 123.831968 BFGS: 8 16:44:45 -2364.459111 122.261305 BFGS: 9 16:44:45 -2383.673330 120.704996 BFGS: 10 16:44:46 -2402.645191 119.162918 BFGS: 11 16:44:46 -2421.376891 117.634945 BFGS: 12 16:44:47 -2439.870602 116.120957 BFGS: 13 16:44:47 -2458.128477 114.620831 BFGS: 14 16:44:48 -2476.152652 113.134449 BFGS: 15 16:44:48 -2493.945240 111.661690 BFGS: 16 16:44:48 -2511.508341 110.202438 BFGS: 17 16:44:49 -2528.844033 108.756575 BFGS: 18 16:44:49 -2545.958645 107.354528 BFGS: 19 16:44:49 -2562.834045 105.946016 BFGS: 20 16:44:50 -2579.500819 104.539760 BFGS: 21 16:44:50 -2595.953276 103.146170 BFGS: 22 16:44:50 -2612.191929 101.788287 BFGS: 23 16:44:51 -2628.194078 100.421052 BFGS: 24 16:44:51 -2643.999961 99.065681 BFGS: 25 16:44:51 -2659.598211 97.722641 BFGS: 26 16:44:52 -2674.987820 96.391948 BFGS: 27 16:44:52 -2690.170020 95.073523 BFGS: 28 16:44:53 -2705.147819 93.779982 BFGS: 29 16:44:53 -2719.902340 92.486608 BFGS: 30 16:44:53 -2734.470114 91.204536 BFGS: 31 16:44:54 -2748.841448 89.934167 BFGS: 32 16:44:54 -2763.015405 88.675515 BFGS: 33 16:44:54 -2776.993089 87.428509 BFGS: 34 16:44:55 -2790.776109 86.193056 BFGS: 35 16:44:55 -2804.366195 84.969059 BFGS: 36 16:44:55 -2817.765095 83.756418 BFGS: 37 16:44:56 -2830.974555 82.555038 BFGS: 38 16:44:56 -2843.996673 81.371151 BFGS: 39 16:44:57 -2856.829662 80.192130 BFGS: 40 16:44:57 -2869.480999 79.023973 BFGS: 41 16:44:58 -2881.950533 77.866660 BFGS: 42 16:44:58 -2894.239385 76.720122 BFGS: 43 16:44:58 -2906.349045 75.584271 BFGS: 44 16:44:59 -2918.281107 74.459019 BFGS: 45 16:44:59 -2930.037184 73.344274 BFGS: 46 16:44:59 -2941.618890 72.239948 BFGS: 47 16:45:00 -2953.027825 71.145950 BFGS: 48 16:45:00 -2964.265578 70.062192 BFGS: 49 16:45:01 -2975.333726 68.988586 BFGS: 50 16:45:01 -2986.233830 67.925045 BFGS: 51 16:45:02 -2996.967439 66.871482 BFGS: 52 16:45:02 -3007.536088 65.827813 BFGS: 53 16:45:02 -3017.941300 64.793952 BFGS: 54 16:45:03 -3028.184584 63.769814 BFGS: 55 16:45:03 -3038.267435 62.755318 BFGS: 56 16:45:03 -3048.191338 61.750380 BFGS: 57 16:45:04 -3057.957763 60.754919 BFGS: 58 16:45:04 -3067.568167 59.768852 BFGS: 59 16:45:05 -3077.023996 58.792101 BFGS: 60 16:45:05 -3086.326683 57.824585 BFGS: 61 16:45:05 -3095.477648 56.866226 BFGS: 62 16:45:06 -3104.478300 55.916944 BFGS: 63 16:45:06 -3113.330198 54.981649 BFGS: 64 16:45:07 -3122.028608 54.050539 BFGS: 65 16:45:07 -3130.584952 53.128106 BFGS: 66 16:45:08 -3138.998026 52.214383 BFGS: 67 16:45:09 -3147.268240 51.309334 BFGS: 68 16:45:09 -3155.399192 50.438994 BFGS: 69 16:45:09 -3163.384201 49.551256 BFGS: 70 16:45:10 -3171.233702 48.671845 BFGS: 71 16:45:10 -3178.946678 47.800777 BFGS: 72 16:45:10 -3186.523466 46.938017 BFGS: 73 16:45:10 -3193.966237 46.098375 BFGS: 74 16:45:11 -3201.263565 45.252297 BFGS: 75 16:45:11 -3208.433753 44.414204 BFGS: 76 16:45:12 -3215.475290 43.584080 BFGS: 77 16:45:12 -3222.387855 42.761896 BFGS: 78 16:45:12 -3229.171856 41.947605 BFGS: 79 16:45:13 -3235.828095 41.141153 BFGS: 80 16:45:13 -3242.357767 40.352368 BFGS: 81 16:45:13 -3248.762078 39.561397 BFGS: 82 16:45:13 -3255.042545 38.797829 BFGS: 83 16:45:14 -3261.192404 38.022269 BFGS: 84 16:45:14 -3267.225214 37.254095 BFGS: 85 16:45:14 -3273.139622 36.493310 BFGS: 86 16:45:15 -3278.935469 35.739885 BFGS: 87 16:45:15 -3284.613585 35.013487 BFGS: 88 16:45:15 -3290.168383 34.294459 BFGS: 89 16:45:15 -3295.610688 33.562958 BFGS: 90 16:45:16 -3300.941936 32.838440 BFGS: 91 16:45:16 -3306.160812 32.120938 BFGS: 92 16:45:17 -3311.267764 31.414294 BFGS: 93 16:45:17 -3316.261881 30.710774 BFGS: 94 16:45:17 -3321.145678 30.014140 BFGS: 95 16:45:18 -3325.919781 29.324350 BFGS: 96 16:45:18 -3330.585032 28.641352 BFGS: 97 16:45:18 -3335.142372 27.965094 BFGS: 98 16:45:19 -3339.592785 27.295520 BFGS: 99 16:45:19 -3343.937268 26.632576 BFGS: 100 16:45:19 -3348.178425 25.995765 BFGS: 101 16:45:20 -3352.316734 25.345996 BFGS: 102 16:45:20 -3356.352904 24.702606 BFGS: 103 16:45:20 -3360.287270 24.065593 BFGS: 104 16:45:20 -3364.120609 23.434923 BFGS: 105 16:45:21 -3367.853850 22.810554 BFGS: 106 16:45:21 -3371.487966 22.192437 BFGS: 107 16:45:21 -3375.023935 21.580521 BFGS: 108 16:45:22 -3378.462723 20.974757 BFGS: 109 16:45:22 -3381.805284 20.375094 BFGS: 110 16:45:22 -3385.052560 19.781482 BFGS: 111 16:45:22 -3388.205482 19.193871 BFGS: 112 16:45:23 -3391.264969 18.612213 BFGS: 113 16:45:23 -3394.231932 18.036458 BFGS: 114 16:45:23 -3397.107273 17.466559 BFGS: 115 16:45:23 -3399.891884 16.902468 BFGS: 116 16:45:24 -3402.586653 16.344138 BFGS: 117 16:45:24 -3405.192455 15.791522 BFGS: 118 16:45:25 -3407.710161 15.244575 BFGS: 119 16:45:25 -3410.140632 14.703250 BFGS: 120 16:45:25 -3412.485156 14.172344 BFGS: 121 16:45:25 -3414.745000 13.661479 BFGS: 122 16:45:26 -3416.919996 13.136773 BFGS: 123 16:45:26 -3419.012496 12.617458 BFGS: 124 16:45:26 -3421.022660 12.103518 BFGS: 125 16:45:27 -3422.950961 11.594923 BFGS: 126 16:45:27 -3424.798036 11.091639 BFGS: 127 16:45:27 -3426.564595 10.593629 BFGS: 128 16:45:28 -3428.251388 10.100852 BFGS: 129 16:45:28 -3429.859181 9.613269 BFGS: 130 16:45:28 -3431.388743 9.130842 BFGS: 131 16:45:29 -3432.840843 8.653532 BFGS: 132 16:45:29 -3434.216248 8.181299 BFGS: 133 16:45:29 -3435.515717 7.714107 BFGS: 134 16:45:30 -3436.740006 7.251917 BFGS: 135 16:45:30 -3437.891062 6.804299 BFGS: 136 16:45:30 -3438.967043 6.351901 BFGS: 137 16:45:30 -3439.970719 5.904404 BFGS: 138 16:45:31 -3440.902562 5.461776 BFGS: 139 16:45:31 -3441.763141 5.023982 BFGS: 140 16:45:32 -3442.553076 4.590990 BFGS: 141 16:45:32 -3443.273018 4.162769 BFGS: 142 16:45:32 -3443.923629 3.739287 BFGS: 143 16:45:32 -3444.505579 3.320516 BFGS: 144 16:45:33 -3445.019534 2.906429 BFGS: 145 16:45:33 -3445.466159 2.497003 BFGS: 146 16:45:33 -3445.846109 2.092219 BFGS: 147 16:45:34 -3446.160034 1.692061 BFGS: 148 16:45:34 -3446.410709 1.315620 BFGS: 149 16:45:34 -3446.596622 0.924409 BFGS: 150 16:45:34 -3446.718763 0.537875 BFGS: 151 16:45:35 -3446.777554 0.156171 BFGS: 152 16:45:35 -3446.783454 0.015398 BFGS: 153 16:45:35 -3446.783481 0.011451 BFGS: 154 16:45:35 -3446.783516 0.002091 BFGS: 155 16:45:36 -3446.783516 0.001156 BFGS: 156 16:45:36 -3446.783516 0.000494 BFGS: 157 16:45:36 -3446.783516 0.000083 BFGS: 158 16:45:36 -3446.783516 0.000008 BFGS: 159 16:45:37 -3446.783516 0.000002 BFGS: 160 16:45:37 -3446.783516 0.000000 BFGS: 161 16:45:37 -3446.783516 0.000000 Minimization converged after 161 steps. Maximum force component: 3.0175861815218416e-09 eV/Angstrom Maximum stress component: 1.4046929409280738e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[9.15995285e-01 9.15995285e-01 9.15995285e-01] [8.40047153e-02 5.84004715e-01 4.15995285e-01] [5.84004715e-01 4.15995285e-01 8.40047153e-02] [4.15995285e-01 8.40047153e-02 5.84004715e-01] [6.65995285e-01 1.65995285e-01 8.34004715e-01] [3.34004715e-01 3.34004715e-01 3.34004715e-01] [1.65995285e-01 8.34004715e-01 6.65995285e-01] [8.34004715e-01 6.65995285e-01 1.65995285e-01] [1.65995285e-01 6.65995285e-01 8.34004715e-01] [6.65995285e-01 8.34004715e-01 1.65995285e-01] [8.34004715e-01 1.65995285e-01 6.65995285e-01] [5.84004715e-01 8.40047153e-02 4.15995285e-01] [8.40047153e-02 4.15995285e-01 5.84004715e-01] [4.15995285e-01 5.84004715e-01 8.40047153e-02] [9.15995285e-01 4.15995285e-01 4.15995285e-01] [8.40047153e-02 8.40047153e-02 9.15995285e-01] [5.84004715e-01 9.15995285e-01 5.84004715e-01] [6.65995285e-01 6.65995285e-01 3.34004715e-01] [3.34004715e-01 8.34004715e-01 8.34004715e-01] [1.65995285e-01 3.34004715e-01 1.65995285e-01] [1.65995285e-01 1.65995285e-01 3.34004715e-01] [6.65995285e-01 3.34004715e-01 6.65995285e-01] [5.84004715e-01 5.84004715e-01 9.15995285e-01] [8.40047153e-02 9.15995285e-01 8.40047153e-02] [4.15995285e-01 9.15995285e-01 4.15995285e-01] [9.15995285e-01 8.40047153e-02 8.40047153e-02] [8.34004715e-01 3.34004715e-01 8.34004715e-01] [3.34004715e-01 6.65995285e-01 6.65995285e-01] [3.34004715e-01 1.65995285e-01 1.65995285e-01] [9.15995285e-01 5.84004715e-01 5.84004715e-01] [4.15995285e-01 4.15995285e-01 9.15995285e-01] [8.34004715e-01 8.34004715e-01 3.34004715e-01] [3.09150601e-01 1.00000000e+00 0.00000000e+00] [6.90849399e-01 5.00000000e-01 5.00000000e-01] [1.90849399e-01 5.00000000e-01 0.00000000e+00] [8.09150601e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 3.09150601e-01 0.00000000e+00] [5.00000000e-01 6.90849399e-01 5.00000000e-01] [1.00000000e+00 1.90849399e-01 5.00000000e-01] [5.00000000e-01 8.09150601e-01 0.00000000e+00] [1.00000000e+00 1.00000000e+00 3.09150601e-01] [5.00000000e-01 5.00000000e-01 6.90849399e-01] [5.00000000e-01 1.00000000e+00 1.90849399e-01] [1.00000000e+00 5.00000000e-01 8.09150601e-01] [7.50000000e-01 5.59150601e-01 7.50000000e-01] [2.50000000e-01 9.40849399e-01 2.50000000e-01] [2.50000000e-01 4.40849399e-01 7.50000000e-01] [7.50000000e-01 5.91506008e-02 2.50000000e-01] [5.91506008e-02 2.50000000e-01 7.50000000e-01] [4.40849399e-01 7.50000000e-01 2.50000000e-01] [9.40849399e-01 2.50000000e-01 2.50000000e-01] [5.59150601e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.40849399e-01] [2.50000000e-01 7.50000000e-01 5.91506008e-02] [7.50000000e-01 7.50000000e-01 5.59150601e-01] [2.50000000e-01 2.50000000e-01 9.40849399e-01] [5.91506008e-02 7.50000000e-01 2.50000000e-01] [4.40849399e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.91506008e-02 7.50000000e-01] [7.50000000e-01 4.40849399e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.91506008e-02] [2.50000000e-01 7.50000000e-01 4.40849399e-01] [1.00000000e+00 8.09150601e-01 5.00000000e-01] [5.00000000e-01 1.90849399e-01 0.00000000e+00] [1.90849399e-01 1.00000000e+00 5.00000000e-01] [8.09150601e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e+00 8.09150601e-01] [1.00000000e+00 5.00000000e-01 1.90849399e-01] [3.09150601e-01 5.00000000e-01 5.00000000e-01] [6.90849399e-01 1.00000000e+00 6.12336216e-33] [1.00000000e+00 6.90849399e-01 0.00000000e+00] [5.00000000e-01 3.09150601e-01 5.00000000e-01] [9.40849399e-01 7.50000000e-01 7.50000000e-01] [5.59150601e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.40849399e-01] [2.50000000e-01 2.50000000e-01 5.59150601e-01] [2.50000000e-01 5.59150601e-01 2.50000000e-01] [7.50000000e-01 9.40849399e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.09150601e-01] [1.00000000e+00 1.00000000e+00 6.90849399e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[12.872477091284791, 2.1344248947742376e-32, 3.9293223358203134e-32], [1.0059965019829653e-31, 12.872477091284791, 1.3302994935857855e-18], [7.107237337324327e-33, 1.3302994935857845e-18, 12.872477091284791]]) forces = [[ 3.01758618e-09 3.01758618e-09 3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 -3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 -3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [-3.01758618e-09 3.01758618e-09 3.01758618e-09] [-3.01758618e-09 3.01758618e-09 3.01758618e-09] [ 3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 3.01758618e-09 3.01758618e-09 3.01758618e-09] [-3.01758618e-09 -3.01758618e-09 -3.01758618e-09] [ 1.51900137e-10 3.38486464e-29 -1.01545939e-29] [-1.51900137e-10 1.72416543e-29 -6.63750801e-30] [-1.51900137e-10 -8.46216161e-30 3.38486464e-30] [ 1.51900137e-10 4.23108080e-30 2.32709444e-29] [-3.80797272e-30 1.51900137e-10 1.29478387e-29] [ 8.46216161e-30 -1.51900137e-10 2.49203345e-29] [ 2.93531231e-30 -1.51900137e-10 9.02733723e-30] [-1.69243232e-29 1.51900137e-10 1.06207443e-29] [ 1.25345769e-29 2.34369243e-30 1.51900137e-10] [ 2.20016202e-29 -1.90829059e-29 -1.51900137e-10] [ 1.97803028e-29 -2.59055237e-29 -1.51900137e-10] [-1.69243232e-30 7.23587961e-30 1.51900137e-10] [ 2.53864848e-30 1.51900137e-10 -1.47657406e-29] [-2.96175656e-29 -1.51900137e-10 1.47657406e-29] [ 2.11554040e-29 -1.51900137e-10 -3.28339185e-29] [ 5.50040505e-30 1.51900137e-10 2.58526352e-29] [ 1.51900137e-10 -4.23108080e-30 -3.30024303e-29] [-1.51900137e-10 9.73148585e-30 1.69243232e-29] [-1.51900137e-10 -7.19283737e-30 7.19283737e-30] [ 1.51900137e-10 4.23108080e-31 1.98860798e-29] [-7.61594545e-30 4.61114664e-30 -1.51900137e-10] [-2.32709444e-29 5.54344729e-30 1.51900137e-10] [ 2.53864848e-30 1.06207443e-29 1.51900137e-10] [ 1.10008101e-29 5.45736280e-30 -1.51900137e-10] [ 1.51900137e-10 2.53864848e-29 3.55410788e-29] [-1.51900137e-10 -3.63872949e-29 -4.63678777e-43] [ 1.79820934e-29 1.51900137e-10 2.96606079e-29] [ 1.69243232e-30 -1.51900137e-10 -2.58526352e-29] [ 1.18470263e-29 4.10845260e-29 1.51900137e-10] [-1.43856747e-29 1.98430375e-29 -1.51900137e-10] [ 5.07729697e-30 1.51900137e-10 -2.15354699e-29] [-1.65012151e-29 -1.51900137e-10 -1.53807102e-29] [-1.51900137e-10 5.07729697e-30 2.03091879e-29] [ 1.51900137e-10 1.53376679e-29 -3.07811129e-29] [ 5.07729697e-30 -6.30357896e-30 1.51900137e-10] [ 6.84906205e-30 -1.81309127e-29 -1.51900137e-10] [ 1.51900137e-10 -4.40032404e-29 2.20016202e-29] [-1.51900137e-10 8.29027395e-30 8.35638459e-30] [-5.07729697e-29 -1.51900137e-10 -7.15483078e-29] [-1.32221275e-29 1.51900137e-10 -2.42856724e-29] [-1.51900137e-10 1.90398636e-30 -3.53295247e-29] [ 1.51900137e-10 -1.69243232e-29 4.06183757e-29] [-2.03091879e-29 2.11123618e-29 -1.51900137e-10] [-1.52318909e-29 5.20853361e-29 1.51900137e-10] [ 3.13099980e-29 1.51900137e-10 2.66988513e-29] [ 4.06183757e-29 -1.51900137e-10 2.23816860e-29] [-2.11554040e-31 9.32497576e-30 1.51900137e-10] [ 1.86167555e-29 -2.75450675e-29 -1.51900137e-10] [-6.55817525e-30 -2.28478363e-29 -6.76972929e-30] [-3.93490515e-29 1.35394586e-29 1.75589853e-29] [ 1.87754211e-29 5.50040505e-29 -2.27420593e-29] [-1.69243232e-30 -3.80797272e-30 -3.13099980e-29] [-5.07729697e-30 -3.80797272e-30 -1.26932424e-29] [-7.27745898e-29 3.38486464e-29 -1.86167555e-29] [ 4.40032404e-29 -2.03091879e-29 3.21562141e-29] [-8.46216161e-31 -2.15785121e-29 6.34662121e-30] [ 5.50040505e-30 2.00976338e-30 -1.18470263e-29] [ 1.81936475e-29 -3.51179707e-29 5.14076318e-29] [-2.70789171e-29 1.69243232e-29 1.69243232e-29] [-1.81936475e-29 1.39625667e-29 -8.33522918e-29] [-8.46216161e-30 -2.53864848e-29 -1.90398636e-30] [ 8.46216161e-31 3.13099980e-29 -1.45972288e-29] [-1.03026818e-28 1.86167555e-29 -1.07469452e-28] [-8.12280050e-62 -1.01545939e-29 -3.38486464e-30]] stress = [ 1.40469294e-11 1.40469294e-11 1.40469294e-11 -3.59618028e-27 -3.17383920e-33 1.84399844e-49] energy per atom = -35.90399496197331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0