element(s):
['Ag', 'O', 'Ta']
AFLOW prototype label:
AB3C_hR10_161_a_b_a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5975303', '2.4837861', '0.75047619', '0.99885094', '0.74979817', '0.30434611', '0.19432858']
model name:
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ag', 'O', 'Ta']
representative atom coordinates =  [[0.         0.         0.75047619]
 [0.66697388 0.77847818 0.08282429]
 [0.         0.         0.99885094]]
spacegroup =  161
cell =  [[5.5975, 0, 0], [-2.79875, 4.8475771976834, 0], [0, 0, 13.9031]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 10:48:35     -156.468730        2.5158
BFGS:    1 10:48:35     -158.107166        2.4601
BFGS:    2 10:48:35     -160.328895        2.3284
BFGS:    3 10:48:35     -162.492203        2.2202
BFGS:    4 10:48:36     -164.618286        3.4855
BFGS:    5 10:48:36     -166.538256        3.8068
BFGS:    6 10:48:36     -167.828038        2.9708
BFGS:    7 10:48:36     -168.628370        2.4183
BFGS:    8 10:48:36     -169.728802        2.7583
BFGS:    9 10:48:36     -170.887784        2.9875
BFGS:   10 10:48:36     -172.070531        3.1265
BFGS:   11 10:48:36     -173.245243        3.1820
BFGS:   12 10:48:36     -174.384527        3.1576
BFGS:   13 10:48:36     -175.466567        3.0577
BFGS:   14 10:48:36     -176.476076        2.8886
BFGS:   15 10:48:36     -177.404215        2.6584
BFGS:   16 10:48:36     -178.330776        2.5192
BFGS:   17 10:48:36     -180.056000        7.4540
BFGS:   18 10:48:36     -181.949582       15.7958
BFGS:   19 10:48:36     -183.510517       18.4999
BFGS:   20 10:48:36     -184.270055       19.2285
BFGS:   21 10:48:36     -184.985540       19.3014
BFGS:   22 10:48:36     -185.683329       18.8729
BFGS:   23 10:48:36     -186.360601       18.0729
BFGS:   24 10:48:36     -187.011743       17.0183
BFGS:   25 10:48:36     -187.632558       15.8159
BFGS:   26 10:48:36     -188.221578       14.5571
BFGS:   27 10:48:36     -188.779845       13.3121
BFGS:   28 10:48:36     -189.309917       12.1286
BFGS:   29 10:48:36     -189.814815       11.0350
BFGS:   30 10:48:36     -190.297253       10.0451
BFGS:   31 10:48:36     -190.759264        9.1634
BFGS:   32 10:48:36     -191.202089        8.3888
BFGS:   33 10:48:36     -191.626255        7.7170
BFGS:   34 10:48:36     -192.031723        7.1416
BFGS:   35 10:48:36     -192.418076        6.6555
BFGS:   36 10:48:36     -192.784718        6.2505
BFGS:   37 10:48:36     -193.131053        5.9184
BFGS:   38 10:48:36     -193.456649        5.6506
BFGS:   39 10:48:36     -193.761354        5.4384
BFGS:   40 10:48:36     -194.045362        5.2738
BFGS:   41 10:48:36     -194.309235        5.1487
BFGS:   42 10:48:36     -194.553878        5.0562
BFGS:   43 10:48:36     -194.780475        4.9900
BFGS:   44 10:48:36     -194.990416        4.9449
BFGS:   45 10:48:37     -195.185206        4.9169
BFGS:   46 10:48:37     -195.366384        4.9031
BFGS:   47 10:48:37     -195.535484        4.8686
BFGS:   48 10:48:37     -195.696122        4.6117
BFGS:   49 10:48:37     -195.853492        4.3938
BFGS:   50 10:48:37     -196.006990        4.2141
BFGS:   51 10:48:37     -196.156348        4.0706
BFGS:   52 10:48:37     -196.301518        3.9607
BFGS:   53 10:48:37     -196.442587        3.8813
BFGS:   54 10:48:37     -196.579715        3.8291
BFGS:   55 10:48:37     -196.713098        3.8007
BFGS:   56 10:48:37     -196.842944        3.7923
BFGS:   57 10:48:37     -196.969460        3.7998
BFGS:   58 10:48:37     -197.092839        3.8190
BFGS:   59 10:48:37     -197.213245        3.8448
BFGS:   60 10:48:37     -197.330805        3.8722
BFGS:   61 10:48:37     -197.445622        3.8990
BFGS:   62 10:48:37     -197.557790        3.9248
BFGS:   63 10:48:37     -197.667387        3.9497
BFGS:   64 10:48:37     -197.774482        3.9736
BFGS:   65 10:48:38     -197.879136        3.9963
BFGS:   66 10:48:38     -197.981405        4.0179
BFGS:   67 10:48:38     -198.081344        4.0384
BFGS:   68 10:48:38     -198.179002        4.0577
BFGS:   69 10:48:38     -198.274431        4.0757
BFGS:   70 10:48:38     -198.367679        4.0925
BFGS:   71 10:48:38     -198.458795        4.1080
BFGS:   72 10:48:38     -198.547827        4.1222
BFGS:   73 10:48:38     -198.634823        4.1351
BFGS:   74 10:48:38     -198.719831        4.1465
BFGS:   75 10:48:38     -198.802899        4.1566
BFGS:   76 10:48:38     -198.884076        4.1651
BFGS:   77 10:48:39     -198.963410        4.1722
BFGS:   78 10:48:39     -199.040952        4.1777
BFGS:   79 10:48:39     -199.116752        4.1816
BFGS:   80 10:48:39     -199.190860        4.1839
BFGS:   81 10:48:39     -199.263330        4.1845
BFGS:   82 10:48:39     -199.334214        4.1833
BFGS:   83 10:48:39     -199.403566        4.1804
BFGS:   84 10:48:39     -199.471444        4.1757
BFGS:   85 10:48:40     -199.537903        4.1691
BFGS:   86 10:48:40     -199.603003        4.1605
BFGS:   87 10:48:40     -199.666805        4.1500
BFGS:   88 10:48:40     -199.729372        4.1375
BFGS:   89 10:48:40     -199.790767        4.1228
BFGS:   90 10:48:40     -199.851060        4.1060
BFGS:   91 10:48:40     -199.910319        4.0871
BFGS:   92 10:48:40     -199.968617        4.0658
BFGS:   93 10:48:40     -200.026029        4.0422
BFGS:   94 10:48:40     -200.082634        4.0162
BFGS:   95 10:48:41     -200.138515        3.9878
BFGS:   96 10:48:41     -200.193757        3.9568
BFGS:   97 10:48:41     -200.248450        3.9233
BFGS:   98 10:48:41     -200.302690        3.8870
BFGS:   99 10:48:41     -200.356574        3.8480
BFGS:  100 10:48:41     -200.410208        3.8062
BFGS:  101 10:48:41     -200.463703        3.7614
BFGS:  102 10:48:41     -200.517174        3.7135
BFGS:  103 10:48:41     -200.570745        3.6625
BFGS:  104 10:48:41     -200.624547        3.6083
BFGS:  105 10:48:42     -200.678720        3.5507
BFGS:  106 10:48:42     -200.733413        3.4896
BFGS:  107 10:48:42     -200.788787        3.4248
BFGS:  108 10:48:42     -200.845013        3.3561
BFGS:  109 10:48:42     -200.902279        3.2835
BFGS:  110 10:48:42     -200.960790        3.2066
BFGS:  111 10:48:42     -201.020773        3.1252
BFGS:  112 10:48:42     -201.082481        3.0390
BFGS:  113 10:48:42     -201.146198        2.9476
BFGS:  114 10:48:43     -201.212253        2.8507
BFGS:  115 10:48:43     -201.281032        2.7476
BFGS:  116 10:48:43     -201.352999        2.6376
BFGS:  117 10:48:43     -201.428733        2.5197
BFGS:  118 10:48:43     -201.506690        2.3965
BFGS:  119 10:48:43     -201.580150        2.2798
BFGS:  120 10:48:43     -201.649976        2.1701
BFGS:  121 10:48:43     -201.716834        2.0680
BFGS:  122 10:48:44     -201.781200        1.9738
BFGS:  123 10:48:44     -201.843364        1.8877
BFGS:  124 10:48:44     -201.903443        1.8099
BFGS:  125 10:48:44     -201.961391        1.7408
BFGS:  126 10:48:44     -202.017005        1.6806
BFGS:  127 10:48:44     -202.069929        1.6296
BFGS:  128 10:48:44     -202.119645        1.5884
BFGS:  129 10:48:44     -202.165452        1.5577
BFGS:  130 10:48:44     -202.206417        1.5391
BFGS:  131 10:48:45     -202.241251        1.5359
BFGS:  132 10:48:45     -202.262913        1.5517
BFGS:  133 10:48:45     -202.275754        1.5847
BFGS:  134 10:48:45     -202.284531        1.6349
BFGS:  135 10:48:45     -202.291980        1.7048
BFGS:  136 10:48:45     -202.297651        1.7705
BFGS:  137 10:48:45     -202.301520        1.8111
BFGS:  138 10:48:45     -202.304073        1.8201
BFGS:  139 10:48:46     -202.306931        1.8086
BFGS:  140 10:48:46     -202.310675        1.7731
BFGS:  141 10:48:46     -202.314714        1.7165
BFGS:  142 10:48:46     -202.317007        1.6761
BFGS:  143 10:48:46     -202.317830        1.6651
BFGS:  144 10:48:46     -202.318181        1.6645
BFGS:  145 10:48:46     -202.318335        1.6663
BFGS:  146 10:48:46     -202.318394        1.6674
BFGS:  147 10:48:46     -202.318472        1.6696
BFGS:  148 10:48:46     -202.318505        1.6699
BFGS:  149 10:48:46     -202.318547        1.6693
BFGS:  150 10:48:46     -202.318572        1.6684
BFGS:  151 10:48:46     -202.318631        1.6666
BFGS:  152 10:48:46     -202.318761        1.6639
BFGS:  153 10:48:46     -202.319114        1.6589
BFGS:  154 10:48:46     -202.320022        1.6504
BFGS:  155 10:48:46     -202.322414        1.6351
BFGS:  156 10:48:46     -202.328651        1.6076
BFGS:  157 10:48:46     -202.344911        1.5565
BFGS:  158 10:48:46     -202.379260        1.4804
BFGS:  159 10:48:46     -202.428311        1.4024
BFGS:  160 10:48:47     -202.492416        1.3231
BFGS:  161 10:48:47     -202.569825        1.2428
BFGS:  162 10:48:47     -202.658398        1.1615
BFGS:  163 10:48:47     -202.756027        1.0795
BFGS:  164 10:48:47     -202.860643        1.0161
BFGS:  165 10:48:47     -202.960160        0.9964
BFGS:  166 10:48:47     -203.052361        0.9695
BFGS:  167 10:48:47     -203.138506        0.9371
BFGS:  168 10:48:47     -203.219320        0.9006
BFGS:  169 10:48:47     -203.295234        0.8608
BFGS:  170 10:48:47     -203.366506        0.8184
BFGS:  171 10:48:47     -203.433290        0.7739
BFGS:  172 10:48:47     -203.495675        0.7276
BFGS:  173 10:48:47     -203.553711        0.6798
BFGS:  174 10:48:47     -203.607419        0.6307
BFGS:  175 10:48:47     -203.611141        0.8375
BFGS:  176 10:48:47     -203.710555        0.2280
BFGS:  177 10:48:47     -203.727419        0.1496
BFGS:  178 10:48:48     -203.736677        0.0428
BFGS:  179 10:48:48     -203.737959        0.0163
BFGS:  180 10:48:48     -203.738067        0.0045
BFGS:  181 10:48:48     -203.738071        0.0021
BFGS:  182 10:48:48     -203.738072        0.0007
BFGS:  183 10:48:48     -203.738072        0.0001
BFGS:  184 10:48:48     -203.738072        0.0000
BFGS:  185 10:48:48     -203.738072        0.0000
BFGS:  186 10:48:48     -203.738072        0.0000
BFGS:  187 10:48:48     -203.738072        0.0000
Minimization converged after 187 steps.
Maximum force component: 3.305908856850634e-09 eV/Angstrom
Maximum stress component: 1.1419214335059731e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
basis =  [[2.28590133e-17 4.57180266e-17 7.46411082e-01]
 [6.86642879e-17 1.37328576e-16 2.46411082e-01]
 [6.66666667e-01 3.33333333e-01 7.97444151e-02]
 [6.66666667e-01 3.33333333e-01 5.79744415e-01]
 [3.33333333e-01 6.66666667e-01 4.13077748e-01]
 [3.33333333e-01 6.66666667e-01 9.13077748e-01]
 [5.95561006e-01 6.98354958e-01 7.10465997e-02]
 [3.01645042e-01 8.97206049e-01 7.10465997e-02]
 [1.02793951e-01 4.04438994e-01 7.10465997e-02]
 [3.01645042e-01 4.04438994e-01 5.71046600e-01]
 [1.02793951e-01 6.98354958e-01 5.71046600e-01]
 [5.95561006e-01 8.97206049e-01 5.71046600e-01]
 [2.62227673e-01 3.16882911e-02 4.04379933e-01]
 [9.68311709e-01 2.30539382e-01 4.04379933e-01]
 [7.69460618e-01 7.37772327e-01 4.04379933e-01]
 [9.68311709e-01 7.37772327e-01 9.04379933e-01]
 [7.69460618e-01 3.16882911e-02 9.04379933e-01]
 [2.62227673e-01 2.30539382e-01 9.04379933e-01]
 [9.28894340e-01 3.65021624e-01 7.37713266e-01]
 [6.34978376e-01 5.63872715e-01 7.37713266e-01]
 [4.36127285e-01 7.11056602e-02 7.37713266e-01]
 [6.34978376e-01 7.11056602e-02 2.37713266e-01]
 [4.36127285e-01 3.65021624e-01 2.37713266e-01]
 [9.28894340e-01 5.63872715e-01 2.37713266e-01]
 [1.05266018e-19 2.10532036e-19 3.82491228e-02]
 [1.23787524e-17 1.83431631e-16 5.38249123e-01]
 [6.66666667e-01 3.33333333e-01 3.71582456e-01]
 [6.66666667e-01 3.33333333e-01 8.71582456e-01]
 [3.33333333e-01 6.66666667e-01 7.04915789e-01]
 [3.33333333e-01 6.66666667e-01 2.04915789e-01]]
cellpar =  Cell([[5.622387722187416, -1.3426602059547214e-17, -2.4257145737707355e-15], [-2.811193861093708, 4.86913059734002, -4.853744691315757e-15], [-5.824063088274364e-15, -1.592279436564571e-14, 11.662832439105065]])
forces =  [[-1.65086964e-24 -4.51342392e-24  3.30590886e-09]
 [-1.65087063e-24 -4.51342392e-24  3.30590886e-09]
 [-1.65087260e-24 -4.51342307e-24  3.30590886e-09]
 [-1.65087112e-24 -4.51342392e-24  3.30590886e-09]
 [-1.65087063e-24 -4.51342392e-24  3.30590886e-09]
 [-1.65087013e-24 -4.51342392e-24  3.30590886e-09]
 [-4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [ 4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [-4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [ 4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [-4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [-4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [ 9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [-9.21221240e-10 -4.40036333e-11 -1.26849255e-09]
 [ 4.22502356e-10  8.19802813e-10 -1.26849255e-09]
 [ 4.98718884e-10 -7.75799180e-10 -1.26849255e-09]
 [-2.49461546e-25 -6.82041109e-25  4.99568794e-10]
 [-2.49463517e-25 -6.82047938e-25  4.99568794e-10]
 [-2.49460560e-25 -6.82042816e-25  4.99568794e-10]
 [-2.49455632e-25 -6.82047938e-25  4.99568794e-10]
 [-2.49465488e-25 -6.82041109e-25  4.99568794e-10]
 [-2.49459575e-25 -6.82044524e-25  4.99568794e-10]]
stress =  [ 1.14192143e-10  1.14192143e-10 -4.69499055e-11 -7.63893942e-25
 -2.61594824e-25  8.39220986e-27]
energy per atom =  -6.7912690766298125
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0