element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:42:47 -309.666125 1.536717 BFGS: 1 09:42:48 -309.863048 1.523779 BFGS: 2 09:42:48 -310.214413 1.517733 BFGS: 3 09:42:48 -310.490103 1.508514 BFGS: 4 09:42:48 -310.722712 1.497040 BFGS: 5 09:42:48 -310.930214 1.483999 BFGS: 6 09:42:48 -311.122683 1.469894 BFGS: 7 09:42:49 -311.305882 1.455080 BFGS: 8 09:42:49 -311.483185 1.439807 BFGS: 9 09:42:49 -311.656623 1.424247 BFGS: 10 09:42:49 -311.827443 1.408520 BFGS: 11 09:42:49 -311.996425 1.392705 BFGS: 12 09:42:50 -312.164069 1.376857 BFGS: 13 09:42:50 -312.330691 1.361013 BFGS: 14 09:42:50 -312.496497 1.345193 BFGS: 15 09:42:50 -312.661615 1.329414 BFGS: 16 09:42:50 -312.826124 1.313682 BFGS: 17 09:42:50 -312.990067 1.298001 BFGS: 18 09:42:51 -313.153465 1.282372 BFGS: 19 09:42:51 -313.316320 1.266793 BFGS: 20 09:42:51 -313.478623 1.251262 BFGS: 21 09:42:51 -313.640357 1.235775 BFGS: 22 09:42:51 -313.801496 1.220329 BFGS: 23 09:42:51 -313.962011 1.204920 BFGS: 24 09:42:51 -314.121867 1.189542 BFGS: 25 09:42:52 -314.281029 1.174193 BFGS: 26 09:42:52 -314.439457 1.158867 BFGS: 27 09:42:52 -314.597110 1.143562 BFGS: 28 09:42:52 -314.753946 1.128272 BFGS: 29 09:42:52 -314.909920 1.112994 BFGS: 30 09:42:53 -315.064988 1.097724 BFGS: 31 09:42:53 -315.219104 1.082460 BFGS: 32 09:42:53 -315.372222 1.067197 BFGS: 33 09:42:53 -315.524294 1.051932 BFGS: 34 09:42:53 -315.675273 1.036664 BFGS: 35 09:42:53 -315.825110 1.021388 BFGS: 36 09:42:53 -315.973759 1.006102 BFGS: 37 09:42:53 -316.121170 0.990803 BFGS: 38 09:42:54 -316.267294 0.975489 BFGS: 39 09:42:54 -316.412084 0.960158 BFGS: 40 09:42:54 -316.555491 0.944808 BFGS: 41 09:42:54 -316.697465 0.929436 BFGS: 42 09:42:54 -316.837960 0.914040 BFGS: 43 09:42:54 -316.976926 0.898619 BFGS: 44 09:42:54 -317.114315 0.883171 BFGS: 45 09:42:55 -317.250079 0.867694 BFGS: 46 09:42:55 -317.384171 0.852186 BFGS: 47 09:42:55 -317.516544 0.836646 BFGS: 48 09:42:56 -317.647151 0.821073 BFGS: 49 09:42:56 -317.775944 0.805465 BFGS: 50 09:42:56 -317.902879 0.789821 BFGS: 51 09:42:56 -318.027908 0.774139 BFGS: 52 09:42:56 -318.150987 0.758420 BFGS: 53 09:42:56 -318.272070 0.742660 BFGS: 54 09:42:57 -318.391114 0.726860 BFGS: 55 09:42:57 -318.508074 0.711019 BFGS: 56 09:42:57 -318.622906 0.695135 BFGS: 57 09:42:57 -318.735568 0.679207 BFGS: 58 09:42:58 -318.846017 0.663236 BFGS: 59 09:42:58 -318.954211 0.647219 BFGS: 60 09:42:58 -319.060109 0.631157 BFGS: 61 09:42:58 -319.163669 0.615049 BFGS: 62 09:42:58 -319.264851 0.598893 BFGS: 63 09:42:58 -319.363616 0.582690 BFGS: 64 09:42:59 -319.459924 0.566438 BFGS: 65 09:42:59 -319.553736 0.550137 BFGS: 66 09:42:59 -319.645013 0.533787 BFGS: 67 09:42:59 -319.733719 0.517387 BFGS: 68 09:42:59 -319.819817 0.500936 BFGS: 69 09:42:59 -319.903268 0.484434 BFGS: 70 09:43:00 -319.984039 0.467881 BFGS: 71 09:43:00 -320.062092 0.451276 BFGS: 72 09:43:00 -320.137393 0.434619 BFGS: 73 09:43:00 -320.209908 0.417909 BFGS: 74 09:43:01 -320.279603 0.401147 BFGS: 75 09:43:01 -320.346443 0.384331 BFGS: 76 09:43:01 -320.410397 0.367462 BFGS: 77 09:43:02 -320.471432 0.350539 BFGS: 78 09:43:02 -320.529516 0.333563 BFGS: 79 09:43:02 -320.584617 0.316533 BFGS: 80 09:43:03 -320.636704 0.299449 BFGS: 81 09:43:03 -320.685747 0.282312 BFGS: 82 09:43:03 -320.731715 0.265121 BFGS: 83 09:43:04 -320.774578 0.247878 BFGS: 84 09:43:04 -320.814307 0.230582 BFGS: 85 09:43:04 -320.850872 0.213235 BFGS: 86 09:43:05 -320.884245 0.195836 BFGS: 87 09:43:05 -320.914397 0.178389 BFGS: 88 09:43:05 -320.941299 0.160894 BFGS: 89 09:43:06 -320.964922 0.143354 BFGS: 90 09:43:06 -320.985240 0.125773 BFGS: 91 09:43:06 -321.002223 0.108155 BFGS: 92 09:43:07 -321.015843 0.090508 BFGS: 93 09:43:07 -321.026074 0.072845 BFGS: 94 09:43:07 -321.032889 0.055188 BFGS: 95 09:43:08 -321.036265 0.037591 BFGS: 96 09:43:08 -321.036702 0.029868 BFGS: 97 09:43:08 -321.036779 0.029453 BFGS: 98 09:43:08 -321.037380 0.029822 BFGS: 99 09:43:09 -321.037605 0.032826 BFGS: 100 09:43:09 -321.037732 0.036038 BFGS: 101 09:43:09 -321.037822 0.037609 BFGS: 102 09:43:10 -321.038057 0.039479 BFGS: 103 09:43:10 -321.038531 0.040000 BFGS: 104 09:43:10 -321.039441 0.036434 BFGS: 105 09:43:10 -321.040533 0.027194 BFGS: 106 09:43:10 -321.041375 0.019755 BFGS: 107 09:43:10 -321.041915 0.019283 BFGS: 108 09:43:11 -321.042159 0.016267 BFGS: 109 09:43:11 -321.042507 0.014086 BFGS: 110 09:43:11 -321.042818 0.011959 BFGS: 111 09:43:12 -321.043072 0.011809 BFGS: 112 09:43:12 -321.043226 0.010769 BFGS: 113 09:43:12 -321.043359 0.009234 BFGS: 114 09:43:12 -321.043486 0.006361 BFGS: 115 09:43:12 -321.043573 0.006296 BFGS: 116 09:43:12 -321.043611 0.004689 BFGS: 117 09:43:13 -321.043628 0.003800 BFGS: 118 09:43:13 -321.043641 0.002679 BFGS: 119 09:43:13 -321.043649 0.001474 BFGS: 120 09:43:13 -321.043652 0.001097 BFGS: 121 09:43:13 -321.043653 0.000663 BFGS: 122 09:43:14 -321.043653 0.000629 BFGS: 123 09:43:14 -321.043653 0.000572 BFGS: 124 09:43:14 -321.043654 0.000533 BFGS: 125 09:43:14 -321.043654 0.000575 BFGS: 126 09:43:15 -321.043654 0.000568 BFGS: 127 09:43:15 -321.043654 0.000549 BFGS: 128 09:43:15 -321.043654 0.000578 BFGS: 129 09:43:15 -321.043654 0.000582 BFGS: 130 09:43:15 -321.043654 0.000558 BFGS: 131 09:43:15 -321.043654 0.000520 BFGS: 132 09:43:16 -321.043654 0.000479 BFGS: 133 09:43:16 -321.043654 0.000481 BFGS: 134 09:43:16 -321.043654 0.000487 BFGS: 135 09:43:16 -321.043655 0.000457 BFGS: 136 09:43:16 -321.043655 0.000464 BFGS: 137 09:43:16 -321.043655 0.000485 BFGS: 138 09:43:17 -321.043655 0.000491 BFGS: 139 09:43:17 -321.043655 0.000462 BFGS: 140 09:43:17 -321.043655 0.000483 BFGS: 141 09:43:17 -321.043655 0.000472 BFGS: 142 09:43:17 -321.043656 0.000436 BFGS: 143 09:43:17 -321.043656 0.000324 BFGS: 144 09:43:18 -321.043656 0.000358 BFGS: 145 09:43:18 -321.043656 0.000330 BFGS: 146 09:43:18 -321.043656 0.000206 BFGS: 147 09:43:18 -321.043656 0.000139 BFGS: 148 09:43:18 -321.043656 0.000127 BFGS: 149 09:43:18 -321.043656 0.000129 BFGS: 150 09:43:18 -321.043656 0.000080 BFGS: 151 09:43:18 -321.043656 0.000035 BFGS: 152 09:43:19 -321.043656 0.000018 BFGS: 153 09:43:19 -321.043656 0.000012 BFGS: 154 09:43:19 -321.043656 0.000007 BFGS: 155 09:43:19 -321.043656 0.000004 BFGS: 156 09:43:19 -321.043656 0.000002 BFGS: 157 09:43:19 -321.043656 0.000001 BFGS: 158 09:43:20 -321.043656 0.000001 BFGS: 159 09:43:20 -321.043656 0.000000 BFGS: 160 09:43:20 -321.043656 0.000000 BFGS: 161 09:43:20 -321.043656 0.000000 BFGS: 162 09:43:20 -321.043656 0.000000 BFGS: 163 09:43:20 -321.043656 0.000000 Minimization converged after 163 steps. Maximum force component: 7.281321000252237e-09 eV/Angstrom Maximum stress component: 5.0242690938937845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.43851679e-01 2.50000000e-01] [0.00000000e+00 8.56148321e-01 7.50000000e-01] [5.00000000e-01 6.43851679e-01 2.50000000e-01] [5.00000000e-01 3.56148321e-01 7.50000000e-01] [3.97751513e-01 1.38122874e-16 0.00000000e+00] [6.02248487e-01 1.38122874e-16 5.00000000e-01] [8.97751513e-01 5.00000000e-01 0.00000000e+00] [1.02248487e-01 5.00000000e-01 5.00000000e-01] [6.02248487e-01 1.38122874e-16 0.00000000e+00] [3.97751513e-01 1.38122874e-16 5.00000000e-01] [1.02248487e-01 5.00000000e-01 0.00000000e+00] [8.97751513e-01 5.00000000e-01 5.00000000e-01] [1.89181571e-38 7.54483101e-01 5.60081339e-01] [3.00118357e-37 2.45516899e-01 6.00813394e-02] [2.72935229e-37 7.54483101e-01 9.39918661e-01] [0.00000000e+00 2.45516899e-01 4.39918661e-01] [5.00000000e-01 2.54483101e-01 5.60081339e-01] [5.00000000e-01 7.45516899e-01 6.00813394e-02] [5.00000000e-01 2.54483101e-01 9.39918661e-01] [5.00000000e-01 7.45516899e-01 4.39918661e-01] [0.00000000e+00 5.83674645e-01 6.30354494e-01] [0.00000000e+00 4.16325355e-01 1.30354494e-01] [0.00000000e+00 5.83674645e-01 8.69645506e-01] [1.58177463e-36 4.16325355e-01 3.69645506e-01] [5.00000000e-01 8.36746452e-02 6.30354494e-01] [5.00000000e-01 9.16325355e-01 1.30354494e-01] [5.00000000e-01 8.36746452e-02 8.69645506e-01] [5.00000000e-01 9.16325355e-01 3.69645506e-01] [1.16003674e-01 4.40222754e-02 2.50000000e-01] [8.83996326e-01 9.55977725e-01 7.50000000e-01] [8.83996326e-01 4.40222754e-02 2.50000000e-01] [1.16003674e-01 9.55977725e-01 7.50000000e-01] [6.16003674e-01 5.44022275e-01 2.50000000e-01] [3.83996326e-01 4.55977725e-01 7.50000000e-01] [3.83996326e-01 5.44022275e-01 2.50000000e-01] [6.16003674e-01 4.55977725e-01 7.50000000e-01] [4.29139214e-01 3.71794029e-01 2.50000000e-01] [5.70860786e-01 6.28205971e-01 7.50000000e-01] [5.70860786e-01 3.71794029e-01 2.50000000e-01] [4.29139214e-01 6.28205971e-01 7.50000000e-01] [9.29139214e-01 8.71794029e-01 2.50000000e-01] [7.08607863e-02 1.28205971e-01 7.50000000e-01] [7.08607863e-02 8.71794029e-01 2.50000000e-01] [9.29139214e-01 1.28205971e-01 7.50000000e-01] [6.18933684e-01 2.88139148e-01 4.39973626e-01] [3.81066316e-01 7.11860852e-01 9.39973626e-01] [3.81066316e-01 2.88139148e-01 6.00263741e-02] [6.18933684e-01 7.11860852e-01 5.60026374e-01] [1.18933684e-01 7.88139148e-01 4.39973626e-01] [8.81066316e-01 2.11860852e-01 9.39973626e-01] [8.81066316e-01 7.88139148e-01 6.00263741e-02] [1.18933684e-01 2.11860852e-01 5.60026374e-01] [3.81066316e-01 7.11860852e-01 5.60026374e-01] [6.18933684e-01 2.88139148e-01 6.00263741e-02] [6.18933684e-01 7.11860852e-01 9.39973626e-01] [3.81066316e-01 2.88139148e-01 4.39973626e-01] [8.81066316e-01 2.11860852e-01 5.60026374e-01] [1.18933684e-01 7.88139148e-01 6.00263741e-02] [1.18933684e-01 2.11860852e-01 9.39973626e-01] [8.81066316e-01 7.88139148e-01 4.39973626e-01] [6.76386870e-01 1.24448322e-01 3.72243028e-01] [3.23613130e-01 8.75551678e-01 8.72243028e-01] [3.23613130e-01 1.24448322e-01 1.27756972e-01] [6.76386870e-01 8.75551678e-01 6.27756972e-01] [1.76386870e-01 6.24448322e-01 3.72243028e-01] [8.23613130e-01 3.75551678e-01 8.72243028e-01] [8.23613130e-01 6.24448322e-01 1.27756972e-01] [1.76386870e-01 3.75551678e-01 6.27756972e-01] [3.23613130e-01 8.75551678e-01 6.27756972e-01] [6.76386870e-01 1.24448322e-01 1.27756972e-01] [6.76386870e-01 8.75551678e-01 8.72243028e-01] [3.23613130e-01 1.24448322e-01 3.72243028e-01] [8.23613130e-01 3.75551678e-01 6.27756972e-01] [1.76386870e-01 6.24448322e-01 1.27756972e-01] [1.76386870e-01 3.75551678e-01 8.72243028e-01] [8.23613130e-01 6.24448322e-01 3.72243028e-01] [8.08358580e-01 8.10069488e-02 4.41052596e-01] [1.91641420e-01 9.18993051e-01 9.41052596e-01] [1.91641420e-01 8.10069488e-02 5.89474035e-02] [8.08358580e-01 9.18993051e-01 5.58947404e-01] [3.08358580e-01 5.81006949e-01 4.41052596e-01] [6.91641420e-01 4.18993051e-01 9.41052596e-01] [6.91641420e-01 5.81006949e-01 5.89474035e-02] [3.08358580e-01 4.18993051e-01 5.58947404e-01] [1.91641420e-01 9.18993051e-01 5.58947404e-01] [8.08358580e-01 8.10069488e-02 5.89474035e-02] [8.08358580e-01 9.18993051e-01 9.41052596e-01] [1.91641420e-01 8.10069488e-02 4.41052596e-01] [6.91641420e-01 4.18993051e-01 5.58947404e-01] [3.08358580e-01 5.81006949e-01 5.89474035e-02] [3.08358580e-01 4.18993051e-01 9.41052596e-01] [6.91641420e-01 5.81006949e-01 4.41052596e-01]] cellpar = Cell([[15.908161744913544, -5.750872020953946e-37, 0.0], [1.2889381297322279e-36, 12.242926046750943, 0.0], [0.0, 0.0, 9.538838456885845]]) forces = [[-1.91674023e-47 -1.82060786e-10 0.00000000e+00] [ 1.91674023e-47 1.82060786e-10 0.00000000e+00] [-1.91674023e-47 -1.82060786e-10 0.00000000e+00] [ 1.91674023e-47 1.82060786e-10 0.00000000e+00] [ 6.56945556e-09 -9.05434287e-31 4.70301046e-31] [-6.56945556e-09 -6.03622858e-31 0.00000000e+00] [ 6.56945556e-09 -3.86695893e-31 -4.70301046e-31] [-6.56945556e-09 -1.20724572e-30 0.00000000e+00] [-6.56945556e-09 9.05434287e-31 -4.70301046e-31] [ 6.56945556e-09 6.03622858e-31 0.00000000e+00] [-6.56945556e-09 3.86695893e-31 4.70301046e-31] [ 6.56945556e-09 1.20724572e-30 0.00000000e+00] [ 1.31153672e-46 1.24575779e-09 -6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 -6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 -6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 -6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 6.50416118e-09] [-6.12760101e-32 -5.97877070e-09 -4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 -4.68503382e-09] [-2.45104041e-32 -5.97877070e-09 4.68503382e-09] [ 4.90208081e-32 5.97877070e-09 4.68503382e-09] [-6.29446383e-46 -5.97877070e-09 -4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 -4.68503382e-09] [-6.29446383e-46 -5.97877070e-09 4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 4.68503382e-09] [ 7.28132100e-09 -4.64080509e-09 0.00000000e+00] [-7.28132100e-09 4.64080509e-09 0.00000000e+00] [-7.28132100e-09 -4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 -4.64080509e-09 0.00000000e+00] [-7.28132100e-09 4.64080509e-09 0.00000000e+00] [-7.28132100e-09 -4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 4.64080509e-09 0.00000000e+00] [-6.15262401e-09 5.75063858e-09 0.00000000e+00] [ 6.15262401e-09 -5.75063858e-09 -2.35150523e-31] [ 6.15262401e-09 5.75063858e-09 0.00000000e+00] [-6.15262401e-09 -5.75063858e-09 0.00000000e+00] [-6.15262401e-09 5.75063858e-09 4.70301046e-31] [ 6.15262401e-09 -5.75063858e-09 -4.70301046e-31] [ 6.15262401e-09 5.75063858e-09 4.70301046e-31] [-6.15262401e-09 -5.75063858e-09 -4.70301046e-31] [-1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 -1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 1.69583978e-09] [-5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 -6.44838827e-09]] stress = [ 3.11046802e-11 -4.86194107e-12 5.02426909e-11 0.00000000e+00 0.00000000e+00 -2.53148423e-34] energy per atom = -3.489604957633078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0