element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 16:52:16 -171.325282 4.3373 BFGS: 1 16:52:16 -173.815729 4.3416 BFGS: 2 16:52:16 -175.916733 3.6538 BFGS: 3 16:52:16 -177.293724 3.8448 BFGS: 4 16:52:16 -178.321949 4.0861 BFGS: 5 16:52:16 -179.292047 4.3064 BFGS: 6 16:52:16 -180.234583 4.4727 BFGS: 7 16:52:16 -181.150278 4.6037 BFGS: 8 16:52:16 -182.042689 4.7054 BFGS: 9 16:52:16 -182.925984 4.8994 BFGS: 10 16:52:17 -183.795306 5.0767 BFGS: 11 16:52:17 -184.597790 5.0610 BFGS: 12 16:52:17 -185.364193 5.1168 BFGS: 13 16:52:17 -186.078545 5.1491 BFGS: 14 16:52:17 -186.732988 5.1184 BFGS: 15 16:52:17 -187.327466 5.0486 BFGS: 16 16:52:17 -187.877110 4.9594 BFGS: 17 16:52:17 -188.396036 4.8510 BFGS: 18 16:52:17 -188.884909 4.7317 BFGS: 19 16:52:17 -189.344886 4.6052 BFGS: 20 16:52:17 -189.777336 4.4756 BFGS: 21 16:52:17 -190.184017 4.3454 BFGS: 22 16:52:17 -190.568276 4.2148 BFGS: 23 16:52:17 -190.932553 4.0844 BFGS: 24 16:52:17 -191.278840 3.9551 BFGS: 25 16:52:17 -191.608958 3.8276 BFGS: 26 16:52:17 -191.924602 3.7024 BFGS: 27 16:52:17 -192.227467 3.5796 BFGS: 28 16:52:18 -192.518997 3.4583 BFGS: 29 16:52:18 -192.801068 3.3404 BFGS: 30 16:52:18 -193.077037 3.2255 BFGS: 31 16:52:18 -193.348667 3.1140 BFGS: 32 16:52:18 -193.617296 3.0036 BFGS: 33 16:52:18 -193.885070 2.9279 BFGS: 34 16:52:18 -194.153112 2.8541 BFGS: 35 16:52:18 -194.421213 2.7777 BFGS: 36 16:52:18 -194.689792 2.7051 BFGS: 37 16:52:18 -194.959837 2.6291 BFGS: 38 16:52:18 -195.229416 2.5545 BFGS: 39 16:52:18 -195.495748 2.4727 BFGS: 40 16:52:18 -195.756825 2.3831 BFGS: 41 16:52:18 -196.010602 2.2865 BFGS: 42 16:52:18 -196.256312 2.1836 BFGS: 43 16:52:18 -196.493528 2.0752 BFGS: 44 16:52:19 -196.721841 1.9620 BFGS: 45 16:52:19 -196.940979 1.8446 BFGS: 46 16:52:19 -197.150642 1.7240 BFGS: 47 16:52:19 -197.350549 1.6018 BFGS: 48 16:52:19 -197.541648 1.5023 BFGS: 49 16:52:19 -197.725077 1.4056 BFGS: 50 16:52:19 -197.901135 1.3154 BFGS: 51 16:52:19 -198.069900 1.2359 BFGS: 52 16:52:19 -198.232212 1.1654 BFGS: 53 16:52:19 -198.390830 1.1010 BFGS: 54 16:52:19 -198.546846 1.0401 BFGS: 55 16:52:19 -198.700717 1.0564 BFGS: 56 16:52:19 -198.852814 1.0699 BFGS: 57 16:52:19 -199.003415 1.0786 BFGS: 58 16:52:19 -199.152659 1.0820 BFGS: 59 16:52:19 -199.300602 1.0805 BFGS: 60 16:52:19 -199.447361 1.0740 BFGS: 61 16:52:20 -199.592688 1.0628 BFGS: 62 16:52:20 -199.736492 1.0468 BFGS: 63 16:52:20 -199.877573 1.0263 BFGS: 64 16:52:20 -200.015646 0.9976 BFGS: 65 16:52:20 -200.150759 0.9619 BFGS: 66 16:52:20 -200.282121 0.9207 BFGS: 67 16:52:20 -200.409102 0.8804 BFGS: 68 16:52:20 -200.530382 0.9090 BFGS: 69 16:52:20 -200.645914 0.9342 BFGS: 70 16:52:20 -200.755279 0.9555 BFGS: 71 16:52:20 -200.834470 0.8840 BFGS: 72 16:52:20 -200.908584 0.8564 BFGS: 73 16:52:20 -200.985298 0.8203 BFGS: 74 16:52:20 -201.044534 0.7774 BFGS: 75 16:52:20 -201.081656 0.7228 BFGS: 76 16:52:20 -201.113064 0.6454 BFGS: 77 16:52:21 -201.146700 0.5493 BFGS: 78 16:52:21 -201.180560 0.4406 BFGS: 79 16:52:21 -201.211034 0.3286 BFGS: 80 16:52:21 -201.232692 0.2894 BFGS: 81 16:52:21 -201.246488 0.2836 BFGS: 82 16:52:21 -201.271254 0.3213 BFGS: 83 16:52:21 -201.290678 0.2733 BFGS: 84 16:52:21 -201.303947 0.1623 BFGS: 85 16:52:21 -201.310395 0.1026 BFGS: 86 16:52:21 -201.314785 0.0944 BFGS: 87 16:52:22 -201.318401 0.1291 BFGS: 88 16:52:22 -201.320686 0.1154 BFGS: 89 16:52:22 -201.322598 0.0690 BFGS: 90 16:52:22 -201.324054 0.0503 BFGS: 91 16:52:22 -201.325163 0.0450 BFGS: 92 16:52:22 -201.325810 0.0284 BFGS: 93 16:52:22 -201.325981 0.0157 BFGS: 94 16:52:22 -201.326020 0.0140 BFGS: 95 16:52:22 -201.326050 0.0116 BFGS: 96 16:52:22 -201.326096 0.0085 BFGS: 97 16:52:22 -201.326138 0.0068 BFGS: 98 16:52:22 -201.326163 0.0066 BFGS: 99 16:52:22 -201.326176 0.0074 BFGS: 100 16:52:22 -201.326187 0.0066 BFGS: 101 16:52:23 -201.326203 0.0071 BFGS: 102 16:52:23 -201.326226 0.0066 BFGS: 103 16:52:23 -201.326250 0.0045 BFGS: 104 16:52:23 -201.326264 0.0041 BFGS: 105 16:52:23 -201.326268 0.0024 BFGS: 106 16:52:23 -201.326268 0.0015 BFGS: 107 16:52:23 -201.326269 0.0011 BFGS: 108 16:52:23 -201.326269 0.0009 BFGS: 109 16:52:23 -201.326269 0.0010 BFGS: 110 16:52:23 -201.326269 0.0007 BFGS: 111 16:52:23 -201.326270 0.0005 BFGS: 112 16:52:24 -201.326270 0.0004 BFGS: 113 16:52:24 -201.326270 0.0003 BFGS: 114 16:52:24 -201.326270 0.0003 BFGS: 115 16:52:24 -201.326270 0.0003 BFGS: 116 16:52:24 -201.326270 0.0003 BFGS: 117 16:52:24 -201.326270 0.0003 BFGS: 118 16:52:24 -201.326270 0.0004 BFGS: 119 16:52:24 -201.326270 0.0003 BFGS: 120 16:52:24 -201.326270 0.0001 BFGS: 121 16:52:24 -201.326270 0.0000 BFGS: 122 16:52:24 -201.326270 0.0000 BFGS: 123 16:52:24 -201.326270 0.0000 BFGS: 124 16:52:24 -201.326270 0.0000 Minimization converged after 124 steps. Maximum force component: 1.0606643537428021e-08 eV/Angstrom Maximum stress component: 3.5284065045167504e-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', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.61111865e-35 7.21522721e-01 2.50000000e-01] [0.00000000e+00 2.78477279e-01 7.50000000e-01] [5.00000000e-01 2.21522721e-01 2.50000000e-01] [5.00000000e-01 7.78477279e-01 7.50000000e-01] [1.06323464e-35 9.60979790e-01 8.84646443e-01] [7.62308087e-36 3.90202098e-02 3.84646443e-01] [0.00000000e+00 9.60979790e-01 6.15353557e-01] [0.00000000e+00 3.90202098e-02 1.15353557e-01] [5.00000000e-01 4.60979790e-01 8.84646443e-01] [5.00000000e-01 5.39020210e-01 3.84646443e-01] [5.00000000e-01 4.60979790e-01 6.15353557e-01] [5.00000000e-01 5.39020210e-01 1.15353557e-01] [3.81594925e-36 6.63811633e-01 9.21625446e-01] [1.01092528e-36 3.36188367e-01 4.21625446e-01] [0.00000000e+00 6.63811633e-01 5.78374554e-01] [0.00000000e+00 3.36188367e-01 7.83745539e-02] [5.00000000e-01 1.63811633e-01 9.21625446e-01] [5.00000000e-01 8.36188367e-01 4.21625446e-01] [5.00000000e-01 1.63811633e-01 5.78374554e-01] [5.00000000e-01 8.36188367e-01 7.83745539e-02] [1.81614021e-36 2.22867532e-01 2.50000000e-01] [0.00000000e+00 7.77132468e-01 7.50000000e-01] [5.00000000e-01 7.22867532e-01 2.50000000e-01] [5.00000000e-01 2.77132468e-01 7.50000000e-01] [0.00000000e+00 8.38518460e-01 4.24262254e-01] [0.00000000e+00 1.61481540e-01 9.24262254e-01] [9.99170198e-37 8.38518460e-01 7.57377465e-02] [0.00000000e+00 1.61481540e-01 5.75737746e-01] [5.00000000e-01 3.38518460e-01 4.24262254e-01] [5.00000000e-01 6.61481540e-01 9.24262254e-01] [5.00000000e-01 3.38518460e-01 7.57377465e-02] [5.00000000e-01 6.61481540e-01 5.75737746e-01]] cellpar = Cell([[3.932794609948829, 1.5307522614464912e-36, 0.0], [6.780646383997828e-36, 9.092714595913481, 0.0], [0.0, 0.0, 8.94869655104095]]) forces = [[ 2.86509941e-45 3.84204244e-09 -8.82409608e-31] [-2.86509941e-45 -3.84204244e-09 8.82409608e-31] [ 2.86509941e-45 3.84204244e-09 -8.82409608e-31] [-2.86509941e-45 -3.84204244e-09 4.41204804e-31] [ 1.13112271e-45 1.51681351e-09 -5.22614806e-10] [-1.13112271e-45 -1.51681351e-09 -5.22614806e-10] [ 1.13112271e-45 1.51681351e-09 5.22614806e-10] [-1.13112271e-45 -1.51681351e-09 5.22614806e-10] [ 1.13112271e-45 1.51681351e-09 -5.22614806e-10] [-1.13112271e-45 -1.51681351e-09 -5.22614806e-10] [ 1.13112271e-45 1.51681351e-09 5.22614806e-10] [-1.13112271e-45 -1.51681351e-09 5.22614806e-10] [ 2.33780426e-45 3.13494993e-09 4.51373424e-09] [-2.33780426e-45 -3.13494993e-09 4.51373424e-09] [ 2.33780426e-45 3.13494993e-09 -4.51373424e-09] [-2.33780426e-45 -3.13494993e-09 -4.51373424e-09] [ 2.33780426e-45 3.13494993e-09 4.51373424e-09] [-2.33780426e-45 -3.13494993e-09 4.51373424e-09] [ 2.33780426e-45 3.13494993e-09 -4.51373424e-09] [-2.33780426e-45 -3.13494993e-09 -4.51373424e-09] [-7.90961801e-45 -1.06066435e-08 0.00000000e+00] [ 7.90961801e-45 1.06066435e-08 0.00000000e+00] [-7.90961801e-45 -1.06066435e-08 0.00000000e+00] [ 7.90961801e-45 1.06066435e-08 0.00000000e+00] [-1.87796959e-45 -2.51832060e-09 -7.80836785e-09] [ 1.87796959e-45 2.51832060e-09 -7.80836785e-09] [-9.69508724e-32 -2.51832060e-09 7.80836785e-09] [ 9.69508724e-32 2.51832060e-09 7.80836785e-09] [-1.87796959e-45 -2.51832060e-09 -7.80836785e-09] [ 1.87796959e-45 2.51832060e-09 -7.80836785e-09] [-9.69508724e-32 -2.51832060e-09 7.80836785e-09] [ 9.69508724e-32 2.51832060e-09 7.80836785e-09]] stress = [-3.52840650e-10 -3.29686764e-10 -1.81767575e-11 0.00000000e+00 0.00000000e+00 -3.44687579e-34] energy per atom = -6.291445930893971 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 16:52:26 -159.821579 11.2250 BFGS: 1 16:52:26 -169.207397 6.7529 BFGS: 2 16:52:27 -173.496392 4.5877 BFGS: 3 16:52:27 -174.828170 3.2423 BFGS: 4 16:52:27 -175.728531 3.3988 BFGS: 5 16:52:27 -176.564707 3.5091 BFGS: 6 16:52:27 -177.354502 3.5859 BFGS: 7 16:52:27 -178.105357 3.6545 BFGS: 8 16:52:27 -178.852229 3.7644 BFGS: 9 16:52:27 -179.655446 3.8875 BFGS: 10 16:52:27 -180.506971 4.1650 BFGS: 11 16:52:27 -181.392823 4.4584 BFGS: 12 16:52:27 -182.281647 4.6850 BFGS: 13 16:52:27 -183.137565 4.7585 BFGS: 14 16:52:27 -183.851506 4.7743 BFGS: 15 16:52:27 -184.469917 4.7357 BFGS: 16 16:52:27 -185.029261 4.6715 BFGS: 17 16:52:28 -185.547327 4.5887 BFGS: 18 16:52:28 -186.028442 4.4962 BFGS: 19 16:52:28 -186.484250 4.4135 BFGS: 20 16:52:28 -186.938913 4.3354 BFGS: 21 16:52:28 -187.368983 4.2454 BFGS: 22 16:52:28 -187.813227 4.1623 BFGS: 23 16:52:28 -188.238000 4.0988 BFGS: 24 16:52:28 -188.640609 4.0721 BFGS: 25 16:52:28 -189.023282 4.0254 BFGS: 26 16:52:28 -189.389302 3.9715 BFGS: 27 16:52:28 -189.741848 3.9117 BFGS: 28 16:52:28 -190.082685 3.8473 BFGS: 29 16:52:28 -190.413258 3.7788 BFGS: 30 16:52:29 -190.735152 3.7069 BFGS: 31 16:52:29 -191.049459 3.6309 BFGS: 32 16:52:29 -191.357612 3.5530 BFGS: 33 16:52:29 -191.660948 3.4734 BFGS: 34 16:52:29 -191.960760 3.3925 BFGS: 35 16:52:29 -192.258284 3.3101 BFGS: 36 16:52:29 -192.554726 3.2264 BFGS: 37 16:52:29 -192.851220 3.1410 BFGS: 38 16:52:29 -193.148890 3.0540 BFGS: 39 16:52:29 -193.448989 2.9721 BFGS: 40 16:52:29 -193.756489 2.9132 BFGS: 41 16:52:29 -194.072451 2.8541 BFGS: 42 16:52:30 -194.397597 2.7925 BFGS: 43 16:52:30 -194.733681 2.7285 BFGS: 44 16:52:30 -195.079851 2.6614 BFGS: 45 16:52:30 -195.432703 2.5910 BFGS: 46 16:52:30 -195.784372 2.5165 BFGS: 47 16:52:30 -196.109833 2.4411 BFGS: 48 16:52:30 -196.407030 2.3670 BFGS: 49 16:52:30 -196.678318 2.2905 BFGS: 50 16:52:30 -196.926927 2.2108 BFGS: 51 16:52:30 -197.155953 2.1279 BFGS: 52 16:52:30 -197.368182 2.0437 BFGS: 53 16:52:30 -197.567831 1.9825 BFGS: 54 16:52:30 -197.756087 1.9176 BFGS: 55 16:52:30 -197.933891 1.8445 BFGS: 56 16:52:30 -198.101512 1.7566 BFGS: 57 16:52:31 -198.260388 1.6652 BFGS: 58 16:52:31 -198.412195 1.5722 BFGS: 59 16:52:31 -198.557375 1.4770 BFGS: 60 16:52:31 -198.696141 1.3796 BFGS: 61 16:52:31 -198.828783 1.2836 BFGS: 62 16:52:31 -198.957271 1.1922 BFGS: 63 16:52:31 -199.082341 1.1039 BFGS: 64 16:52:31 -199.204024 1.0269 BFGS: 65 16:52:31 -199.321232 0.9484 BFGS: 66 16:52:31 -199.435314 0.8688 BFGS: 67 16:52:31 -199.547132 0.8025 BFGS: 68 16:52:31 -199.657340 0.8261 BFGS: 69 16:52:31 -199.766510 0.8484 BFGS: 70 16:52:31 -199.875105 0.8693 BFGS: 71 16:52:31 -199.983510 0.8890 BFGS: 72 16:52:31 -200.092089 0.9071 BFGS: 73 16:52:31 -200.200898 0.9285 BFGS: 74 16:52:32 -200.304151 0.9497 BFGS: 75 16:52:32 -200.399916 0.9515 BFGS: 76 16:52:32 -200.471090 0.9294 BFGS: 77 16:52:32 -200.528625 0.9266 BFGS: 78 16:52:32 -200.579911 0.9277 BFGS: 79 16:52:32 -200.626924 0.9276 BFGS: 80 16:52:32 -200.671913 0.9233 BFGS: 81 16:52:32 -200.717565 0.9126 BFGS: 82 16:52:32 -200.766166 0.8943 BFGS: 83 16:52:33 -200.819245 0.8674 BFGS: 84 16:52:33 -200.873422 0.8340 BFGS: 85 16:52:33 -200.926396 0.7965 BFGS: 86 16:52:33 -200.977289 0.7562 BFGS: 87 16:52:33 -201.025065 0.7142 BFGS: 88 16:52:33 -201.069132 0.6705 BFGS: 89 16:52:33 -201.108878 0.6239 BFGS: 90 16:52:33 -201.143669 0.5698 BFGS: 91 16:52:33 -201.173838 0.5117 BFGS: 92 16:52:33 -201.199599 0.4489 BFGS: 93 16:52:33 -201.221697 0.3830 BFGS: 94 16:52:33 -201.241143 0.3130 BFGS: 95 16:52:33 -201.258677 0.2327 BFGS: 96 16:52:33 -201.273220 0.2010 BFGS: 97 16:52:33 -201.288866 0.2095 BFGS: 98 16:52:33 -201.301378 0.1739 BFGS: 99 16:52:33 -201.309346 0.1125 BFGS: 100 16:52:33 -201.313909 0.0982 BFGS: 101 16:52:34 -201.316924 0.0908 BFGS: 102 16:52:34 -201.318994 0.0822 BFGS: 103 16:52:34 -201.320604 0.0604 BFGS: 104 16:52:34 -201.321944 0.0522 BFGS: 105 16:52:34 -201.323097 0.0421 BFGS: 106 16:52:34 -201.323799 0.0352 BFGS: 107 16:52:34 -201.324131 0.0358 BFGS: 108 16:52:34 -201.324393 0.0358 BFGS: 109 16:52:34 -201.324787 0.0372 BFGS: 110 16:52:34 -201.325295 0.0368 BFGS: 111 16:52:34 -201.325721 0.0361 BFGS: 112 16:52:34 -201.325936 0.0307 BFGS: 113 16:52:34 -201.326049 0.0211 BFGS: 114 16:52:34 -201.326134 0.0189 BFGS: 115 16:52:34 -201.326187 0.0107 BFGS: 116 16:52:34 -201.326205 0.0087 BFGS: 117 16:52:34 -201.326210 0.0093 BFGS: 118 16:52:34 -201.326215 0.0094 BFGS: 119 16:52:34 -201.326223 0.0090 BFGS: 120 16:52:34 -201.326231 0.0079 BFGS: 121 16:52:35 -201.326237 0.0065 BFGS: 122 16:52:35 -201.326239 0.0057 BFGS: 123 16:52:35 -201.326241 0.0050 BFGS: 124 16:52:35 -201.326243 0.0043 BFGS: 125 16:52:35 -201.326246 0.0038 BFGS: 126 16:52:35 -201.326247 0.0045 BFGS: 127 16:52:35 -201.326248 0.0047 BFGS: 128 16:52:35 -201.326248 0.0048 BFGS: 129 16:52:35 -201.326248 0.0048 BFGS: 130 16:52:35 -201.326249 0.0047 BFGS: 131 16:52:35 -201.326250 0.0044 BFGS: 132 16:52:35 -201.326252 0.0039 BFGS: 133 16:52:35 -201.326253 0.0039 BFGS: 134 16:52:35 -201.326254 0.0037 BFGS: 135 16:52:35 -201.326254 0.0035 BFGS: 136 16:52:35 -201.326254 0.0033 BFGS: 137 16:52:35 -201.326254 0.0032 BFGS: 138 16:52:35 -201.326254 0.0032 BFGS: 139 16:52:35 -201.326254 0.0033 BFGS: 140 16:52:35 -201.326254 0.0034 BFGS: 141 16:52:35 -201.326255 0.0036 BFGS: 142 16:52:36 -201.326256 0.0038 BFGS: 143 16:52:36 -201.326258 0.0039 BFGS: 144 16:52:36 -201.326262 0.0034 BFGS: 145 16:52:36 -201.326267 0.0025 BFGS: 146 16:52:36 -201.326269 0.0011 BFGS: 147 16:52:36 -201.326270 0.0002 BFGS: 148 16:52:36 -201.326270 0.0000 BFGS: 149 16:52:36 -201.326270 0.0000 BFGS: 150 16:52:36 -201.326270 0.0000 BFGS: 151 16:52:36 -201.326270 0.0000 BFGS: 152 16:52:36 -201.326270 0.0000 BFGS: 153 16:52:36 -201.326270 0.0000 Minimization converged after 153 steps. Maximum force component: 5.061285154872587e-09 eV/Angstrom Maximum stress component: 3.160867544543045e-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', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 2.21522721e-01 2.50000000e-01] [7.34555340e-34 7.78477279e-01 7.50000000e-01] [5.00000000e-01 7.21522721e-01 2.50000000e-01] [5.00000000e-01 2.78477279e-01 7.50000000e-01] [3.73053148e-36 8.36188367e-01 4.21625446e-01] [0.00000000e+00 1.63811633e-01 9.21625446e-01] [3.96270166e-38 8.36188367e-01 7.83745539e-02] [0.00000000e+00 1.63811633e-01 5.78374554e-01] [5.00000000e-01 3.36188367e-01 4.21625446e-01] [5.00000000e-01 6.63811633e-01 9.21625446e-01] [5.00000000e-01 3.36188367e-01 7.83745539e-02] [5.00000000e-01 6.63811633e-01 5.78374554e-01] [0.00000000e+00 4.60979790e-01 6.15353557e-01] [0.00000000e+00 5.39020210e-01 1.15353557e-01] [0.00000000e+00 4.60979790e-01 8.84646443e-01] [0.00000000e+00 5.39020210e-01 3.84646443e-01] [5.00000000e-01 9.60979790e-01 6.15353557e-01] [5.00000000e-01 3.90202098e-02 1.15353557e-01] [5.00000000e-01 9.60979790e-01 8.84646443e-01] [5.00000000e-01 3.90202098e-02 3.84646443e-01] [4.37481345e-38 7.22867532e-01 2.50000000e-01] [0.00000000e+00 2.77132468e-01 7.50000000e-01] [5.00000000e-01 2.22867532e-01 2.50000000e-01] [5.00000000e-01 7.77132468e-01 7.50000000e-01] [2.61834049e-36 3.38518460e-01 4.24262253e-01] [0.00000000e+00 6.61481540e-01 9.24262253e-01] [1.64458316e-37 3.38518460e-01 7.57377466e-02] [0.00000000e+00 6.61481540e-01 5.75737747e-01] [5.00000000e-01 8.38518460e-01 4.24262253e-01] [5.00000000e-01 1.61481540e-01 9.24262253e-01] [5.00000000e-01 8.38518460e-01 7.57377466e-02] [5.00000000e-01 1.61481540e-01 5.75737747e-01]] cellpar = Cell([[3.9327946104941693, 8.668597752524507e-36, 0.0], [-1.7336065381100255e-35, 9.092714596273396, 0.0], [0.0, 0.0, 8.948696550596223]]) forces = [[ 9.64978824e-45 -5.06128515e-09 -4.41204804e-31] [-9.64978824e-45 5.06128515e-09 4.41204804e-31] [ 9.64978824e-45 -5.06128515e-09 0.00000000e+00] [-9.64978824e-45 5.06128515e-09 0.00000000e+00] [-1.93901745e-31 -2.75792287e-10 -8.56877879e-10] [ 1.93901745e-31 2.75792287e-10 -8.56877879e-10] [ 5.25822411e-46 -2.75792287e-10 8.56877879e-10] [-5.25822411e-46 2.75792287e-10 8.56877879e-10] [-1.93901745e-31 -2.75792287e-10 -8.56877879e-10] [ 9.69508724e-32 2.75792287e-10 -8.56877879e-10] [ 5.25822411e-46 -2.75792287e-10 8.56877879e-10] [-5.25822411e-46 2.75792287e-10 8.56877879e-10] [-1.58722283e-45 8.32493641e-10 -3.53238015e-10] [ 1.58722283e-45 -8.32493641e-10 -3.53238015e-10] [-1.58722283e-45 8.32493641e-10 3.53238015e-10] [ 1.58722283e-45 -8.32493641e-10 3.53238015e-10] [-1.58722283e-45 8.32493641e-10 -3.53238015e-10] [ 1.58722283e-45 -8.32493641e-10 -3.53238015e-10] [-1.58722283e-45 8.32493641e-10 3.53238015e-10] [ 1.58722283e-45 -8.32493641e-10 3.53238015e-10] [-2.02152824e-45 1.06028553e-09 4.41204804e-31] [ 2.02152824e-45 -1.06028553e-09 -2.20602402e-31] [-2.02152824e-45 1.06028553e-09 0.00000000e+00] [ 2.02152824e-45 -1.06028553e-09 -1.10301201e-31] [-3.48596997e-45 1.82838086e-09 4.57725580e-09] [ 3.48596997e-45 -1.82838086e-09 4.57725580e-09] [-4.84754362e-32 1.82838086e-09 -4.57725580e-09] [ 3.48596997e-45 -1.82838086e-09 -4.57725580e-09] [-3.48596997e-45 1.82838086e-09 4.57725580e-09] [ 3.48596997e-45 -1.82838086e-09 4.57725580e-09] [-2.42377181e-32 1.82838086e-09 -4.57725580e-09] [ 3.48596997e-45 -1.82838086e-09 -4.57725580e-09]] stress = [ 3.00315719e-10 2.72543772e-11 3.16086754e-10 0.00000000e+00 0.00000000e+00 -1.72343790e-34] energy per atom = -6.2914459308939845 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0