element(s):
['C', 'H', 'P']
AFLOW prototype label:
A3B9C_oP104_62_2c2d_2c8d_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['22.4019', '0.42150889', '0.24541222', '0.94803214', '0.25653964', '0.30506632', '0.71501351', '0.94985365', '0.056597876', '0.30371721', '0.91515041', '0.023273823', '0.39533155', '0.22948109', '0.579247', '0.94235689', '0.89946078', '0.77107205', '0.80454745', '0.89838558', '0.25028501', '0.076772665', '0.84389835', '0.68199442', '0.94819972', '0.88940683', '0.96902224', '0.89436532', '0.90278223', '0.72977123', '0.96232311', '0.99995531', '0.71075636', '0.67039606', '0.65595159', '0.34728072', '0.79931974', '0.88447946', '0.052569513', '0.85243325', '0.90314928', '0.29274053', '0.78411506', '0.99934915', '0.30476316']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P']
representative atom coordinates =  [[0.94803214 0.25       0.25653964]
 [0.30506632 0.25       0.71501351]
 [0.94235689 0.89946078 0.77107205]
 [0.80454745 0.89838558 0.25028501]
 [0.94985365 0.25       0.05659788]
 [0.30371721 0.25       0.91515041]
 [0.07677267 0.84389835 0.68199442]
 [0.94819972 0.88940683 0.96902224]
 [0.89436532 0.90278223 0.72977123]
 [0.96232311 0.99995531 0.71075636]
 [0.67039606 0.65595159 0.34728072]
 [0.79931974 0.88447946 0.05256951]
 [0.85243325 0.90314928 0.29274053]
 [0.78411506 0.99934915 0.30476316]
 [0.02327382 0.25       0.39533155]
 [0.22948109 0.25       0.579247  ]]
spacegroup =  62
cell =  [[22.4019, 0, 0], [0, 9.4426, 0], [0, 0, 5.4977]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:15:48     -549.529906         8.299375
BFGS:    1 09:15:48     -547.864860        16.630901
BFGS:    2 09:15:49     -560.451705         7.163755
BFGS:    3 09:15:49     -545.388888        40.890099
BFGS:    4 09:15:50     -557.808258         9.642709
BFGS:    5 09:15:50     -547.949323        28.810494
BFGS:    6 09:15:50     -548.939076        29.799031
BFGS:    7 09:15:50     -552.621225        24.504400
BFGS:    8 09:15:50     -553.931921        26.081192
BFGS:    9 09:15:50     -554.916573        15.051921
BFGS:   10 09:15:51     -557.664161        10.924238
BFGS:   11 09:15:51     -560.289302        16.943224
BFGS:   12 09:15:51     -560.007809        17.390741
BFGS:   13 09:15:51     -557.208553        22.144778
BFGS:   14 09:15:52     -559.195067        12.341579
BFGS:   15 09:15:52     -557.600082        14.459704
BFGS:   16 09:15:52     -561.248481        15.638179
BFGS:   17 09:15:52     -564.273445        12.131314
BFGS:   18 09:15:53     -561.056131        25.734177
BFGS:   19 09:15:53     -567.298253         5.112638
BFGS:   20 09:15:54     -568.253813        13.884185
BFGS:   21 09:15:54     -571.719810         5.295983
BFGS:   22 09:15:55     -575.526142         5.388399
BFGS:   23 09:15:55     -578.672924         9.378170
BFGS:   24 09:15:55     -581.907930        11.704025
BFGS:   25 09:15:56     -585.765777        13.144134
BFGS:   26 09:15:56     -590.079228        13.007359
BFGS:   27 09:15:56     -594.994439        13.368084
BFGS:   28 09:15:57     -600.200020        14.014179
BFGS:   29 09:15:58     -605.643776        15.241089
BFGS:   30 09:15:58     -609.671543        15.939276
BFGS:   31 09:15:59     -614.680906        16.576569
BFGS:   32 09:15:59     -619.219672        17.044649
BFGS:   33 09:16:00     -625.866749        18.014352
BFGS:   34 09:16:00     -632.924872        18.229322
BFGS:   35 09:16:01     -639.817637        23.660114
BFGS:   36 09:16:01     -646.864574        28.627089
BFGS:   37 09:16:01     -653.905260        29.787001
BFGS:   38 09:16:01     -660.752729        27.358141
BFGS:   39 09:16:02     -668.130522        24.285181
BFGS:   40 09:16:02     -677.121521        21.715711
BFGS:   41 09:16:02     -687.877647        17.981697
BFGS:   42 09:16:02     -698.131531        16.901525
BFGS:   43 09:16:03     -712.332608        17.333731
BFGS:   44 09:16:03     -735.346523        18.209222
BFGS:   45 09:16:04     -752.236804        19.504216
BFGS:   46 09:16:04     -779.210830        15.522484
BFGS:   47 09:16:04     -810.709915        16.517318
BFGS:   48 09:16:05     -829.420205        15.204805
BFGS:   49 09:16:05     -845.655678        22.099646
BFGS:   50 09:16:06     -861.143872        21.301670
BFGS:   51 09:16:06     -875.274330        19.886533
BFGS:   52 09:16:06     -886.404855        13.103068
BFGS:   53 09:16:07     -895.426858        13.071329
BFGS:   54 09:16:07     -903.567114        13.276450
BFGS:   55 09:16:08     -911.222676        12.822841
BFGS:   56 09:16:08     -920.178478        14.342368
BFGS:   57 09:16:08     -929.427645        16.553996
BFGS:   58 09:16:09     -937.653595        21.772446
BFGS:   59 09:16:09     -950.530717        21.696903
BFGS:   60 09:16:09     -962.774267        24.569380
BFGS:   61 09:16:09     -986.390925        28.987003
BFGS:   62 09:16:09    -1006.462558        31.162134
BFGS:   63 09:16:10    -1021.181747        30.211052
BFGS:   64 09:16:10    -1037.375570        27.525008
BFGS:   65 09:16:11    -1051.657473        29.248942
BFGS:   66 09:16:11    -1064.547177        29.936496
BFGS:   67 09:16:11    -1081.050821        39.469769
BFGS:   68 09:16:11    -1096.465555        36.469155
BFGS:   69 09:16:12    -1111.153846        37.993200
BFGS:   70 09:16:12    -1121.208458        44.766780
BFGS:   71 09:16:13    -1136.931699        28.531404
BFGS:   72 09:16:13    -1155.608256        28.806249
BFGS:   73 09:16:14    -1173.052535        34.620253
BFGS:   74 09:16:15    -1181.773485        56.381434
BFGS:   75 09:16:15    -1192.654488        32.110012
BFGS:   76 09:16:15    -1198.512984        24.860836
BFGS:   77 09:16:16    -1204.143031        23.953171
BFGS:   78 09:16:16    -1214.701814        20.867992
BFGS:   79 09:16:16    -1222.676999        22.609438
BFGS:   80 09:16:17    -1230.065910        41.406448
BFGS:   81 09:16:17    -1232.600956        32.506258
BFGS:   82 09:16:17    -1239.641271        26.298660
BFGS:   83 09:16:17    -1243.671141        20.132674
BFGS:   84 09:16:18    -1248.037129        10.923630
BFGS:   85 09:16:18    -1252.289338        13.150594
BFGS:   86 09:16:19    -1256.833495        15.595654
BFGS:   87 09:16:19    -1263.944570        23.923899
BFGS:   88 09:16:20    -1273.936406        26.384138
BFGS:   89 09:16:20    -1282.671198        35.053125
BFGS:   90 09:16:20    -1298.031088        29.584773
BFGS:   91 09:16:21    -1308.257354        28.983669
BFGS:   92 09:16:21    -1318.992134        34.181347
BFGS:   93 09:16:21    -1328.273453        34.563962
BFGS:   94 09:16:21    -1335.894044        28.251287
BFGS:   95 09:16:22    -1344.216025        33.418263
BFGS:   96 09:16:22    -1350.502527        30.913159
BFGS:   97 09:16:22    -1355.857021        25.828091
BFGS:   98 09:16:23    -1360.760633        23.354861
BFGS:   99 09:16:23    -1366.875260        26.721550
BFGS:  100 09:16:23    -1373.311863        24.919954
BFGS:  101 09:16:23    -1378.645717        26.841477
BFGS:  102 09:16:23    -1383.459347        33.791489
BFGS:  103 09:16:24    -1387.858931        39.295262
BFGS:  104 09:16:24    -1392.357960        46.241740
BFGS:  105 09:16:24    -1398.876471        54.350012
BFGS:  106 09:16:25    -1405.427809        63.629261
BFGS:  107 09:16:25    -1412.456957        77.747622
BFGS:  108 09:16:25    -1418.749305        88.330033
BFGS:  109 09:16:25    -1424.918154        87.644305
BFGS:  110 09:16:25    -1433.216030        86.027667
BFGS:  111 09:16:25    -1441.953931        55.037442
BFGS:  112 09:16:25    -1444.548073        68.437593
BFGS:  113 09:16:25    -1459.133745        46.462071
BFGS:  114 09:16:25    -1466.587230        37.329794
BFGS:  115 09:16:25    -1471.383630        33.884343
BFGS:  116 09:16:26    -1476.265599        31.992231
BFGS:  117 09:16:26    -1480.656483        32.450340
BFGS:  118 09:16:26    -1484.874290        33.467155
BFGS:  119 09:16:26    -1488.723831        34.720711
BFGS:  120 09:16:26    -1492.179222        36.656958
BFGS:  121 09:16:26    -1495.497738        38.893276
BFGS:  122 09:16:26    -1499.228725        41.133720
BFGS:  123 09:16:26    -1503.746436        43.030872
BFGS:  124 09:16:27    -1508.017425        45.970815
BFGS:  125 09:16:27    -1511.595802        47.191342
BFGS:  126 09:16:27    -1515.197792        47.364164
BFGS:  127 09:16:27    -1518.685616        47.290327
BFGS:  128 09:16:27    -1522.228418        46.974023
BFGS:  129 09:16:27    -1525.705977        46.659384
BFGS:  130 09:16:27    -1529.748789        45.852677
BFGS:  131 09:16:27    -1532.895342        45.383515
BFGS:  132 09:16:28    -1536.863873        43.757588
BFGS:  133 09:16:28    -1540.809854        41.186684
BFGS:  134 09:16:28    -1545.166971        37.929474
BFGS:  135 09:16:28    -1549.605113        34.466454
BFGS:  136 09:16:28    -1553.983401        31.248709
BFGS:  137 09:16:28    -1557.748475        28.586552
BFGS:  138 09:16:28    -1561.094030        26.185848
BFGS:  139 09:16:29    -1563.943756        24.611999
BFGS:  140 09:16:29    -1566.570699        24.621185
BFGS:  141 09:16:29    -1568.923628        24.552401
BFGS:  142 09:16:29    -1571.196527        24.314741
BFGS:  143 09:16:29    -1573.397630        23.893550
BFGS:  144 09:16:29    -1575.637893        23.250871
BFGS:  145 09:16:30    -1577.931158        22.776415
BFGS:  146 09:16:30    -1580.384992        22.318266
BFGS:  147 09:16:30    -1583.010903        22.309147
BFGS:  148 09:16:30    -1585.912687        21.173174
BFGS:  149 09:16:30    -1589.207816        20.670847
BFGS:  150 09:16:31    -1592.823964        19.004443
BFGS:  151 09:16:31    -1597.277717        17.152561
BFGS:  152 09:16:31    -1601.731823        15.775590
BFGS:  153 09:16:31    -1606.193850        15.389397
BFGS:  154 09:16:32    -1609.871101        16.439797
BFGS:  155 09:16:32    -1613.135731        17.273683
BFGS:  156 09:16:32    -1615.642738        18.311049
BFGS:  157 09:16:33    -1617.908823        17.873898
BFGS:  158 09:16:33    -1619.606557        17.274416
BFGS:  159 09:16:33    -1621.333347        18.564319
BFGS:  160 09:16:33    -1623.023986        19.047464
BFGS:  161 09:16:33    -1624.768747        19.167330
BFGS:  162 09:16:34    -1626.613710        21.609513
BFGS:  163 09:16:34    -1628.521275        24.048057
BFGS:  164 09:16:34    -1630.453111        26.069588
BFGS:  165 09:16:34    -1632.314684        26.926626
BFGS:  166 09:16:34    -1634.022304        29.342685
BFGS:  167 09:16:35    -1635.794965        32.543666
BFGS:  168 09:16:35    -1638.414758        33.953140
BFGS:  169 09:16:35    -1641.556506        33.476328
BFGS:  170 09:16:35    -1644.651244        32.470370
BFGS:  171 09:16:35    -1647.918187        30.244082
BFGS:  172 09:16:36    -1651.012063        28.148548
BFGS:  173 09:16:36    -1653.923450        25.587818
BFGS:  174 09:16:36    -1656.994730        22.839311
BFGS:  175 09:16:36    -1659.595118        21.515010
BFGS:  176 09:16:36    -1662.410105        19.648087
BFGS:  177 09:16:37    -1664.816897        18.256426
BFGS:  178 09:16:37    -1667.392186        16.257612
BFGS:  179 09:16:37    -1669.704544        14.596503
BFGS:  180 09:16:37    -1672.084389        12.412197
BFGS:  181 09:16:37    -1674.254971        11.085000
BFGS:  182 09:16:37    -1676.418896         9.616868
BFGS:  183 09:16:37    -1678.250440         9.032982
BFGS:  184 09:16:37    -1679.722958        11.640961
BFGS:  185 09:16:38    -1680.391058         9.106868
BFGS:  186 09:16:38    -1681.227997         6.151046
BFGS:  187 09:16:38    -1681.912298         7.662311
BFGS:  188 09:16:38    -1682.471322         9.736234
BFGS:  189 09:16:38    -1683.020058         9.016191
BFGS:  190 09:16:38    -1683.425919         7.913249
BFGS:  191 09:16:38    -1683.737366         6.901618
BFGS:  192 09:16:38    -1684.124385         5.158060
BFGS:  193 09:16:39    -1684.425304         5.318484
BFGS:  194 09:16:39    -1684.714700         5.508189
BFGS:  195 09:16:39    -1684.989812         5.887110
BFGS:  196 09:16:39    -1685.275338         6.611440
BFGS:  197 09:16:39    -1685.577258         7.452325
BFGS:  198 09:16:39    -1685.876505         8.366138
BFGS:  199 09:16:40    -1686.180808         9.542973
BFGS:  200 09:16:40    -1686.483692        10.758194
BFGS:  201 09:16:40    -1686.782514        11.994437
BFGS:  202 09:16:40    -1687.073620        13.243152
BFGS:  203 09:16:40    -1687.357274        14.680561
BFGS:  204 09:16:40    -1687.632077        16.646663
BFGS:  205 09:16:40    -1687.901341        18.514232
BFGS:  206 09:16:40    -1688.162369        20.545730
BFGS:  207 09:16:40    -1688.425379        22.185598
BFGS:  208 09:16:40    -1688.700142        23.818851
BFGS:  209 09:16:40    -1688.986024        25.568404
BFGS:  210 09:16:40    -1689.151461        26.749099
BFGS:  211 09:16:40    -1689.383881        26.945021
BFGS:  212 09:16:41    -1689.562175        27.513019
BFGS:  213 09:16:41    -1689.775329        27.452741
BFGS:  214 09:16:41    -1689.994185        27.569238
BFGS:  215 09:16:41    -1690.200911        27.603093
BFGS:  216 09:16:41    -1690.412978        27.725789
BFGS:  217 09:16:41    -1690.610379        27.779194
BFGS:  218 09:16:41    -1690.817639        27.874306
BFGS:  219 09:16:41    -1691.018487        27.845937
BFGS:  220 09:16:41    -1691.230030        27.862325
BFGS:  221 09:16:42    -1691.434131        27.773834
BFGS:  222 09:16:42    -1691.652362        27.731834
BFGS:  223 09:16:42    -1691.860906        27.572819
BFGS:  224 09:16:42    -1692.083921        27.489252
BFGS:  225 09:16:42    -1692.295698        27.270524
BFGS:  226 09:16:42    -1692.521360        27.148939
BFGS:  227 09:16:42    -1692.737371        26.902458
BFGS:  228 09:16:42    -1692.964631        26.732316
BFGS:  229 09:16:42    -1693.184296        26.464203
BFGS:  230 09:16:42    -1693.412229        26.259594
BFGS:  231 09:16:43    -1693.633163        25.970090
BFGS:  232 09:16:43    -1693.860506        25.743749
BFGS:  233 09:16:43    -1694.081870        25.440377
BFGS:  234 09:16:43    -1694.306468        25.198255
BFGS:  235 09:16:43    -1694.526720        24.891541
BFGS:  236 09:16:43    -1694.750109        24.638103
BFGS:  237 09:16:43    -1694.968626        24.323522
BFGS:  238 09:16:43    -1695.189734        24.067532
BFGS:  239 09:16:43    -1695.405762        23.747901
BFGS:  240 09:16:43    -1695.624326        23.494656
BFGS:  241 09:16:43    -1695.837808        23.173891
BFGS:  242 09:16:44    -1696.052240        22.913710
BFGS:  243 09:16:44    -1696.264092        22.610801
BFGS:  244 09:16:44    -1696.477547        22.356028
BFGS:  245 09:16:44    -1696.687989        22.056649
BFGS:  246 09:16:44    -1696.900164        21.807145
BFGS:  247 09:16:44    -1697.109810        21.515742
BFGS:  248 09:16:44    -1697.321162        21.268542
BFGS:  249 09:16:44    -1697.530896        20.988584
BFGS:  250 09:16:44    -1697.742056        20.737258
BFGS:  251 09:16:44    -1697.952599        20.464970
BFGS:  252 09:16:44    -1698.165286        20.207684
BFGS:  253 09:16:45    -1698.380142        19.944421
BFGS:  254 09:16:45    -1698.595126        19.670119
BFGS:  255 09:16:45    -1698.811177        19.398327
BFGS:  256 09:16:45    -1699.028312        19.119544
BFGS:  257 09:16:45    -1699.245759        18.836857
BFGS:  258 09:16:45    -1699.464180        18.548786
BFGS:  259 09:16:45    -1699.684969        18.261310
BFGS:  260 09:16:45    -1699.905366        17.957148
BFGS:  261 09:16:45    -1700.128617        17.665941
BFGS:  262 09:16:45    -1700.352409        17.341902
BFGS:  263 09:16:45    -1700.578095        17.035579
BFGS:  264 09:16:45    -1700.804471        16.690044
BFGS:  265 09:16:45    -1701.031982        16.367624
BFGS:  266 09:16:46    -1701.259929        16.002932
BFGS:  267 09:16:46    -1701.489200        15.675382
BFGS:  268 09:16:46    -1701.716956        15.282965
BFGS:  269 09:16:46    -1701.947222        14.974953
BFGS:  270 09:16:46    -1702.172214        14.526294
BFGS:  271 09:16:46    -1702.402235        14.287608
BFGS:  272 09:16:46    -1702.622818        13.786893
BFGS:  273 09:16:46    -1702.851245        13.617409
BFGS:  274 09:16:46    -1703.068803        13.128823
BFGS:  275 09:16:46    -1703.292612        12.941314
BFGS:  276 09:16:46    -1703.508946        12.548276
BFGS:  277 09:16:46    -1703.727399        12.367780
BFGS:  278 09:16:47    -1703.940733        12.439285
BFGS:  279 09:16:47    -1704.153658        12.529209
BFGS:  280 09:16:47    -1704.361943        12.624889
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BFGS:  1918 09:20:40    -2948.087817        38.707689
BFGS:  1919 09:20:41    -2948.418744        39.422513
BFGS:  1920 09:20:41    -2948.743311        40.146941
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BFGS:  1929 09:20:42    -2951.899704        44.006394
BFGS:  1930 09:20:42    -2952.351154        43.966274
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BFGS:  1933 09:20:43    -2953.795162        44.080586
BFGS:  1934 09:20:43    -2954.289872        44.121230
BFGS:  1935 09:20:43    -2955.134049        43.912105
BFGS:  1936 09:20:43    -2955.772052        43.904513
BFGS:  1937 09:20:44    -2956.802672        43.702622
BFGS:  1938 09:20:44    -2957.612757        43.598602
BFGS:  1939 09:20:44    -2958.800234        43.206902
BFGS:  1940 09:20:44    -2959.856128        43.018972
BFGS:  1941 09:20:44    -2961.193944        42.281199
BFGS:  1942 09:20:45    -2962.608612        41.784687
BFGS:  1943 09:20:45    -2964.133331        40.691139
BFGS:  1944 09:20:45    -2965.990012        39.531372
BFGS:  1945 09:20:45    -2967.751280        38.029121
BFGS:  1946 09:20:45    -2970.150159        36.366741
BFGS:  1947 09:20:45    -2972.116194        35.722547
BFGS:  1948 09:20:45    -2974.900779        35.774595
BFGS:  1949 09:20:46    -2976.956662        36.430783
BFGS:  1950 09:20:46    -2980.135045        37.067610
BFGS:  1951 09:20:46    -2982.899838        38.124045
BFGS:  1952 09:20:46    -2986.028670        36.096259
BFGS:  1953 09:20:46    -2989.074257        43.285787
BFGS:  1954 09:20:47    -2991.791603        45.709724
BFGS:  1955 09:20:47    -2992.847632        44.394817
BFGS:  1956 09:20:47    -2994.025390        38.735679
BFGS:  1957 09:20:47    -2994.432569        40.002883
BFGS:  1958 09:20:47    -2994.740926        42.176622
BFGS:  1959 09:20:48    -2995.012140        39.698574
BFGS:  1960 09:20:48    -2995.146976        39.329418
BFGS:  1961 09:20:48    -2995.270288        39.276516
BFGS:  1962 09:20:48    -2995.366091        39.910522
BFGS:  1963 09:20:49    -2995.521695        40.913974
BFGS:  1964 09:20:49    -2995.673773        41.530646
BFGS:  1965 09:20:49    -2995.837025        41.458354
BFGS:  1966 09:20:49    -2996.004626        41.175492
BFGS:  1967 09:20:49    -2996.263077        41.030451
BFGS:  1968 09:20:49    -2996.701269        42.458168
BFGS:  1969 09:20:49    -2997.361762        44.655882
BFGS:  1970 09:20:50    -2998.128750        46.922327
BFGS:  1971 09:20:50    -2998.956873        47.643897
BFGS:  1972 09:20:50    -2999.631793        48.008371
BFGS:  1973 09:20:51    -3000.289626        46.620352
BFGS:  1974 09:20:51    -3000.795701        45.774724
BFGS:  1975 09:20:51    -3001.202229        43.684067
BFGS:  1976 09:20:51    -3001.550732        42.615432
BFGS:  1977 09:20:51    -3001.913972        41.429176
BFGS:  1978 09:20:52    -3002.346676        41.062922
BFGS:  1979 09:20:52    -3002.884083        41.542053
BFGS:  1980 09:20:52    -3003.537273        42.503112
BFGS:  1981 09:20:52    -3004.266580        43.828497
BFGS:  1982 09:20:53    -3004.971172        43.732001
BFGS:  1983 09:20:53    -3005.418252        42.739950
BFGS:  1984 09:20:53    -3005.620969        41.310099
BFGS:  1985 09:20:53    -3005.822009        43.318550
BFGS:  1986 09:20:54    -3006.046160        43.783476
BFGS:  1987 09:20:54    -3006.259770        42.785066
BFGS:  1988 09:20:54    -3006.415380        41.629165
BFGS:  1989 09:20:54    -3006.556066        40.858605
BFGS:  1990 09:20:55    -3006.723045        40.559945
BFGS:  1991 09:20:55    -3007.029825        40.423409
BFGS:  1992 09:20:55    -3007.603471        41.045516
BFGS:  1993 09:20:55    -3008.408778        42.231695
BFGS:  1994 09:20:56    -3009.285676        43.272499
BFGS:  1995 09:20:56    -3010.208555        44.264094
BFGS:  1996 09:20:56    -3011.171701        45.239486
BFGS:  1997 09:20:56    -3012.166513        46.334765
BFGS:  1998 09:20:56    -3013.208810        47.144088
BFGS:  1999 09:20:57    -3014.296857        47.665696
BFGS:  2000 09:20:57    -3015.442377        47.960500
BFGS:  2001 09:20:57    -3016.636495        48.095009
BFGS:  2002 09:20:57    -3017.886126        48.179734
BFGS:  2003 09:20:57    -3019.193155        49.616886
BFGS:  2004 09:20:58    -3020.580918        51.916398
BFGS:  2005 09:20:58    -3022.083250        52.365618
BFGS:  2006 09:20:58    -3023.806216        49.433745
BFGS:  2007 09:20:58    -3025.351172        48.078522
BFGS:  2008 09:20:58    -3027.528727        49.354554
BFGS:  2009 09:20:59    -3029.284669        44.630444
BFGS:  2010 09:20:59    -3032.982569        40.534273
BFGS:  2011 09:20:59    -3039.322466        41.535533
BFGS:  2012 09:20:59    -3044.409889        44.862702
BFGS:  2013 09:21:00    -3048.941073        47.683864
BFGS:  2014 09:21:00    -3052.101476        49.136184
BFGS:  2015 09:21:00    -3056.679448        50.857962
BFGS:  2016 09:21:01    -3059.104391        49.399747
BFGS:  2017 09:21:01    -3061.356535        34.992888
BFGS:  2018 09:21:01    -3062.337410        38.845224
BFGS:  2019 09:21:01    -3062.951334        34.642618
BFGS:  2020 09:21:01    -3063.448481        31.719705
BFGS:  2021 09:21:02    -3063.808689        32.456712
BFGS:  2022 09:21:02    -3064.327354        32.751469
BFGS:  2023 09:21:02    -3064.548999        34.975074
BFGS:  2024 09:21:02    -3064.978443        35.656983
BFGS:  2025 09:21:03    -3065.266201        33.215102
BFGS:  2026 09:21:03    -3065.523566        33.260606
BFGS:  2027 09:21:03    -3065.767308        30.998715
BFGS:  2028 09:21:03    -3065.922132        31.953160
BFGS:  2029 09:21:04    -3066.050026        33.381247
BFGS:  2030 09:21:04    -3066.188992        34.307142
BFGS:  2031 09:21:04    -3066.317656        35.098738
BFGS:  2032 09:21:04    -3066.427827        33.470485
BFGS:  2033 09:21:04    -3066.523873        31.830030
BFGS:  2034 09:21:05    -3066.611367        28.226581
BFGS:  2035 09:21:05    -3066.687141        25.498934
BFGS:  2036 09:21:05    -3066.741191        23.093028
BFGS:  2037 09:21:05    -3066.787426        21.828430
BFGS:  2038 09:21:06    -3066.844452        20.556137
BFGS:  2039 09:21:06    -3066.939488        19.113452
BFGS:  2040 09:21:06    -3067.106720        18.789125
BFGS:  2041 09:21:06    -3067.388840        18.560105
BFGS:  2042 09:21:06    -3067.844429        17.461882
BFGS:  2043 09:21:07    -3068.629330        20.171904
BFGS:  2044 09:21:07    -3069.400358        25.133918
BFGS:  2045 09:21:07    -3069.729723        29.045908
BFGS:  2046 09:21:07    -3070.461272        26.149694
BFGS:  2047 09:21:08    -3071.488676        20.898105
BFGS:  2048 09:21:08    -3072.049350        25.554951
BFGS:  2049 09:21:08    -3072.271242        29.875636
BFGS:  2050 09:21:08    -3072.709226        29.746535
BFGS:  2051 09:21:08    -3072.958623        30.246823
BFGS:  2052 09:21:09    -3073.218818        29.100431
BFGS:  2053 09:21:09    -3073.476760        30.298765
BFGS:  2054 09:21:09    -3073.693365        33.037051
BFGS:  2055 09:21:09    -3073.810872        33.473400
BFGS:  2056 09:21:10    -3073.867029        33.915249
BFGS:  2057 09:21:10    -3073.957571        33.574247
BFGS:  2058 09:21:10    -3074.016520        33.168530
BFGS:  2059 09:21:10    -3074.079938        32.127107
BFGS:  2060 09:21:10    -3074.114556        31.705540
BFGS:  2061 09:21:10    -3074.147418        31.176337
BFGS:  2062 09:21:10    -3074.170315        31.041786
BFGS:  2063 09:21:11    -3074.189191        30.817722
BFGS:  2064 09:21:11    -3074.200599        30.806439
BFGS:  2065 09:21:11    -3074.209018        30.589517
BFGS:  2066 09:21:11    -3074.213376        30.568766
BFGS:  2067 09:21:11    -3074.216641        30.366616
BFGS:  2068 09:21:11    -3074.217637        30.394290
BFGS:  2069 09:21:11    -3074.219781        30.316397
BFGS:  2070 09:21:11    -3074.221236        30.279308
BFGS:  2071 09:21:11    -3074.225333        30.230707
BFGS:  2072 09:21:12    -3074.233201        30.141870
BFGS:  2073 09:21:12    -3074.250989        30.002928
BFGS:  2074 09:21:12    -3074.288345        29.796982
BFGS:  2075 09:21:12    -3074.370300        29.506604
BFGS:  2076 09:21:12    -3074.552032        29.087542
BFGS:  2077 09:21:12    -3074.970113        28.424938
BFGS:  2078 09:21:12    -3075.939124        27.180054
BFGS:  2079 09:21:12    -3078.099494        26.313094
BFGS:  2080 09:21:13    -3081.503158        25.221455
BFGS:  2081 09:21:13    -3084.311958        22.835942
BFGS:  2082 09:21:13    -3086.897850        20.135844
BFGS:  2083 09:21:13    -3089.222127        17.875064
BFGS:  2084 09:21:13    -3091.209104        18.037089
BFGS:  2085 09:21:13    -3092.728526        18.256934
BFGS:  2086 09:21:13    -3093.779854        18.789155
BFGS:  2087 09:21:13    -3094.447647        18.980780
BFGS:  2088 09:21:14    -3094.839156        19.308601
BFGS:  2089 09:21:14    -3095.182081        19.349497
BFGS:  2090 09:21:14    -3095.583159        19.939175
BFGS:  2091 09:21:14    -3096.242711        21.243923
BFGS:  2092 09:21:14    -3096.809343        23.300516
BFGS:  2093 09:21:14    -3097.359683        25.120404
BFGS:  2094 09:21:14    -3097.584537        29.709504
BFGS:  2095 09:21:14    -3097.703535        24.693612
BFGS:  2096 09:21:14    -3097.852310        26.030092
BFGS:  2097 09:21:15    -3097.899341        28.013975
BFGS:  2098 09:21:15    -3097.928535        28.768505
BFGS:  2099 09:21:15    -3097.956919        28.049105
BFGS:  2100 09:21:15    -3097.967992        27.927979
BFGS:  2101 09:21:15    -3097.973816        28.410201
BFGS:  2102 09:21:15    -3097.976165        28.391382
BFGS:  2103 09:21:15    -3097.977726        28.357694
BFGS:  2104 09:21:16    -3097.978344        28.342308
BFGS:  2105 09:21:16    -3097.978727        28.351029
BFGS:  2106 09:21:16    -3097.978903        28.337602
BFGS:  2107 09:21:16    -3097.978990        28.337097
BFGS:  2108 09:21:16    -3097.979028        28.334278
BFGS:  2109 09:21:16    -3097.979050        28.331284
BFGS:  2110 09:21:16    -3097.979058        28.331693
BFGS:  2111 09:21:16    -3097.979065        28.332369
BFGS:  2112 09:21:17    -3097.979067        28.331480
BFGS:  2113 09:21:17    -3097.979068        28.331490
BFGS:  2114 09:21:17    -3097.979068        28.330678
BFGS:  2115 09:21:17    -3097.979069        28.330137
BFGS:  2116 09:21:17    -3097.979069        28.330116
BFGS:  2117 09:21:17    -3097.979069        28.330558
BFGS:  2118 09:21:17    -3097.979069        28.330950
BFGS:  2119 09:21:18    -3097.979070        28.332158
BFGS:  2120 09:21:18    -3097.979072        28.333861
BFGS:  2121 09:21:18    -3097.979079        28.337227
BFGS:  2122 09:21:18    -3097.979095        28.342480
BFGS:  2123 09:21:18    -3097.979137        28.351760
BFGS:  2124 09:21:18    -3097.979245        28.366641
BFGS:  2125 09:21:18    -3097.979529        28.391910
BFGS:  2126 09:21:18    -3097.980270        28.432718
BFGS:  2127 09:21:18    -3097.982210        28.500720
BFGS:  2128 09:21:19    -3097.987281        28.610476
BFGS:  2129 09:21:19    -3098.000585        28.790664
BFGS:  2130 09:21:19    -3098.035491        29.078555
BFGS:  2131 09:21:19    -3098.127364        29.537808
BFGS:  2132 09:21:19    -3098.369257        30.233175
BFGS:  2133 09:21:19    -3099.003644        31.181681
BFGS:  2134 09:21:19    -3100.032010        31.627322
BFGS:  2135 09:21:20    -3101.392312        31.385254
BFGS:  2136 09:21:20    -3103.103131        30.526980
BFGS:  2137 09:21:20    -3105.144705        29.098480
BFGS:  2138 09:21:20    -3107.509646        27.114134
BFGS:  2139 09:21:20    -3110.144798        25.429486
BFGS:  2140 09:21:20    -3112.943559        23.196368
BFGS:  2141 09:21:20    -3115.874108        20.263839
BFGS:  2142 09:21:20    -3118.592710        17.266055
BFGS:  2143 09:21:21    -3121.753300        13.175779
BFGS:  2144 09:21:21    -3123.073676        12.518632
BFGS:  2145 09:21:21    -3125.160050        12.991766
BFGS:  2146 09:21:21    -3125.895288        12.919793
BFGS:  2147 09:21:21    -3126.280313        13.028436
BFGS:  2148 09:21:21    -3126.891947        13.160747
BFGS:  2149 09:21:21    -3126.980286        13.127046
BFGS:  2150 09:21:21    -3127.058573        13.060094
BFGS:  2151 09:21:22    -3127.095656        13.180865
BFGS:  2152 09:21:22    -3127.118166        13.453337
BFGS:  2153 09:21:22    -3127.127654        13.507971
BFGS:  2154 09:21:22    -3127.136607        13.680524
BFGS:  2155 09:21:22    -3127.138559        13.787505
BFGS:  2156 09:21:22    -3127.140395        13.965188
BFGS:  2157 09:21:22    -3127.141023        14.094393
BFGS:  2158 09:21:22    -3127.141414        14.225583
BFGS:  2159 09:21:23    -3127.141530        14.255919
BFGS:  2160 09:21:23    -3127.141618        14.288347
BFGS:  2161 09:21:23    -3127.141629        14.284029
BFGS:  2162 09:21:23    -3127.141647        14.271275
BFGS:  2163 09:21:23    -3127.141668        14.260450
BFGS:  2164 09:21:23    -3127.141708        14.246237
BFGS:  2165 09:21:23    -3127.141781        14.231140
BFGS:  2166 09:21:23    -3127.141931        14.211162
BFGS:  2167 09:21:24    -3127.142259        14.186958
BFGS:  2168 09:21:24    -3127.143024        14.152559
BFGS:  2169 09:21:24    -3127.144873        14.105835
BFGS:  2170 09:21:24    -3127.149467        14.035901
BFGS:  2171 09:21:24    -3127.161066        13.935075
BFGS:  2172 09:21:24    -3127.190626        13.782456
BFGS:  2173 09:21:24    -3127.266314        13.558770
BFGS:  2174 09:21:24    -3127.460227        13.254662
BFGS:  2175 09:21:25    -3127.955159        13.278823
BFGS:  2176 09:21:25    -3128.788317        13.322488
BFGS:  2177 09:21:25    -3129.668025        13.359426
BFGS:  2178 09:21:25    -3130.579475        13.395700
BFGS:  2179 09:21:25    -3131.507341        13.424919
BFGS:  2180 09:21:25    -3132.426179        13.458751
BFGS:  2181 09:21:25    -3133.339703        13.490559
BFGS:  2182 09:21:25    -3134.399504        13.514209
BFGS:  2183 09:21:26    -3135.612407        13.521132
BFGS:  2184 09:21:26    -3137.021418        13.520121
BFGS:  2185 09:21:26    -3138.635576        13.494589
BFGS:  2186 09:21:26    -3140.475038        13.447599
BFGS:  2187 09:21:26    -3142.506273        13.393560
BFGS:  2188 09:21:26    -3144.761129        13.322870
BFGS:  2189 09:21:26    -3147.288253        13.248110
BFGS:  2190 09:21:27    -3150.143239        13.169487
BFGS:  2191 09:21:27    -3153.366919        13.095674
BFGS:  2192 09:21:27    -3156.970114        13.024238
BFGS:  2193 09:21:27    -3160.907083        13.662198
BFGS:  2194 09:21:27    -3165.034877        14.528839
BFGS:  2195 09:21:27    -3169.099370        15.172362
BFGS:  2196 09:21:27    -3172.757941        15.535216
BFGS:  2197 09:21:27    -3175.804880        15.643465
BFGS:  2198 09:21:28    -3178.296450        15.525321
BFGS:  2199 09:21:28    -3180.467278        15.304162
BFGS:  2200 09:21:28    -3182.299157        14.952774
BFGS:  2201 09:21:28    -3184.025450        14.625973
BFGS:  2202 09:21:28    -3185.484251        14.157365
BFGS:  2203 09:21:28    -3186.895423        13.723362
BFGS:  2204 09:21:28    -3188.153276        13.645375
BFGS:  2205 09:21:29    -3189.352074        14.121565
BFGS:  2206 09:21:29    -3190.447610        14.792480
BFGS:  2207 09:21:29    -3191.504214        15.058743
BFGS:  2208 09:21:29    -3192.471737        15.576234
BFGS:  2209 09:21:29    -3193.405277        15.866171
BFGS:  2210 09:21:29    -3194.270353        16.077269
BFGS:  2211 09:21:29    -3195.102706        16.274164
BFGS:  2212 09:21:29    -3195.879621        16.252258
BFGS:  2213 09:21:30    -3196.633935        16.199192
BFGS:  2214 09:21:30    -3197.348183        15.987540
BFGS:  2215 09:21:30    -3198.057022        15.610864
BFGS:  2216 09:21:30    -3198.750708        15.162482
BFGS:  2217 09:21:30    -3199.465227        14.487636
BFGS:  2218 09:21:30    -3200.190445        13.772900
BFGS:  2219 09:21:30    -3200.924300        12.989980
BFGS:  2220 09:21:31    -3201.687300        12.242122
BFGS:  2221 09:21:31    -3202.495472        11.367147
BFGS:  2222 09:21:31    -3203.366218        10.495439
BFGS:  2223 09:21:31    -3204.323737         9.504075
BFGS:  2224 09:21:31    -3205.399643         8.511148
BFGS:  2225 09:21:31    -3206.660434         7.508100
BFGS:  2226 09:21:31    -3208.204234         8.573619
BFGS:  2227 09:21:31    -3210.116017        11.522370
BFGS:  2228 09:21:32    -3212.603595        16.666401
BFGS:  2229 09:21:32    -3215.928545        23.219328
BFGS:  2230 09:21:32    -3220.492319        29.866860
BFGS:  2231 09:21:32    -3226.085637        36.600794
BFGS:  2232 09:21:32    -3232.324384        37.463190
BFGS:  2233 09:21:32    -3237.635764        35.728797
BFGS:  2234 09:21:32    -3241.446500        28.441094
BFGS:  2235 09:21:33    -3244.346111        27.902720
BFGS:  2236 09:21:33    -3246.982132        26.880033
BFGS:  2237 09:21:33    -3249.513644        26.558875
BFGS:  2238 09:21:33    -3251.939001        26.834464
BFGS:  2239 09:21:33    -3254.187597        27.101262
BFGS:  2240 09:21:33    -3256.370267        27.778494
BFGS:  2241 09:21:33    -3258.414764        27.911285
BFGS:  2242 09:21:34    -3260.406466        28.278341
BFGS:  2243 09:21:34    -3262.284590        28.096145
BFGS:  2244 09:21:34    -3264.072987        27.779566
BFGS:  2245 09:21:34    -3265.762049        27.373021
BFGS:  2246 09:21:34    -3267.325874        26.540100
BFGS:  2247 09:21:34    -3268.792266        26.220910
BFGS:  2248 09:21:34    -3270.153967        25.647011
BFGS:  2249 09:21:35    -3271.418739        25.354310
BFGS:  2250 09:21:35    -3272.637845        25.755324
BFGS:  2251 09:21:35    -3273.775024        24.732191
BFGS:  2252 09:21:35    -3274.944673        28.774659
BFGS:  2253 09:21:35    -3276.176090        26.796076
BFGS:  2254 09:21:35    -3277.171876        34.214572
BFGS:  2255 09:21:35    -3278.396400        30.783085
BFGS:  2256 09:21:35    -3279.161304        29.078030
BFGS:  2257 09:21:36    -3279.765995        28.349539
BFGS:  2258 09:21:36    -3280.411701        24.828711
BFGS:  2259 09:21:36    -3281.033128        24.643389
BFGS:  2260 09:21:36    -3281.798044        22.956464
BFGS:  2261 09:21:36    -3282.521950        24.774488
BFGS:  2262 09:21:36    -3283.295224        23.684490
BFGS:  2263 09:21:36    -3283.916885        27.509622
BFGS:  2264 09:21:37    -3284.435914        25.846412
BFGS:  2265 09:21:37    -3284.975646        29.327643
BFGS:  2266 09:21:37    -3285.484387        29.357499
BFGS:  2267 09:21:37    -3285.898899        29.618896
BFGS:  2268 09:21:37    -3286.227080        28.277272
BFGS:  2269 09:21:37    -3286.426867        27.245184
BFGS:  2270 09:21:37    -3286.549582        28.236350
BFGS:  2271 09:21:38    -3286.618579        26.949294
BFGS:  2272 09:21:38    -3286.657374        29.408344
BFGS:  2273 09:21:38    -3286.676574        29.749362
BFGS:  2274 09:21:38    -3286.686947        30.409995
BFGS:  2275 09:21:38    -3286.689974        30.505836
BFGS:  2276 09:21:38    -3286.694650        30.749350
BFGS:  2277 09:21:38    -3286.696987        30.827634
BFGS:  2278 09:21:39    -3286.703915        30.954935
BFGS:  2279 09:21:39    -3286.714503        31.096470
BFGS:  2280 09:21:39    -3286.739464        31.212883
BFGS:  2281 09:21:39    -3286.792023        31.379999
BFGS:  2282 09:21:39    -3286.914160        31.380060
BFGS:  2283 09:21:39    -3287.192040        31.180669
BFGS:  2284 09:21:39    -3287.829790        30.099889
BFGS:  2285 09:21:40    -3289.199171        27.455213
BFGS:  2286 09:21:40    -3291.716525        21.778821
BFGS:  2287 09:21:40    -3294.900410        12.885474
BFGS:  2288 09:21:40    -3296.781908         7.209549
BFGS:  2289 09:21:40    -3297.263422         2.993615
BFGS:  2290 09:21:40    -3297.342545         1.700425
BFGS:  2291 09:21:40    -3297.348895         1.748350
BFGS:  2292 09:21:40    -3297.350341         1.766747
BFGS:  2293 09:21:41    -3297.350747         1.769564
BFGS:  2294 09:21:41    -3297.351001         1.764104
BFGS:  2295 09:21:41    -3297.351146         1.756777
BFGS:  2296 09:21:41    -3297.351249         1.746729
BFGS:  2297 09:21:41    -3297.351296         1.743388
BFGS:  2298 09:21:41    -3297.351344         1.738165
BFGS:  2299 09:21:41    -3297.351353         1.739199
BFGS:  2300 09:21:42    -3297.351374         1.742863
BFGS:  2301 09:21:42    -3297.351391         1.744911
BFGS:  2302 09:21:42    -3297.351460         1.750149
BFGS:  2303 09:21:42    -3297.351598         1.756321
BFGS:  2304 09:21:42    -3297.351979         1.765787
BFGS:  2305 09:21:42    -3297.352897         1.778470
BFGS:  2306 09:21:42    -3297.355228         1.793938
BFGS:  2307 09:21:43    -3297.360924         1.812548
BFGS:  2308 09:21:43    -3297.374754         1.817131
BFGS:  2309 09:21:43    -3297.406534         1.850004
BFGS:  2310 09:21:43    -3297.459678         2.613434
BFGS:  2311 09:21:43    -3297.519411         3.142093
BFGS:  2312 09:21:43    -3297.585235         3.490586
BFGS:  2313 09:21:43    -3297.655281         3.699487
BFGS:  2314 09:21:44    -3297.727968         3.796083
BFGS:  2315 09:21:44    -3297.801135         3.800151
BFGS:  2316 09:21:44    -3297.873815         3.724294
BFGS:  2317 09:21:44    -3297.944623         3.580272
BFGS:  2318 09:21:44    -3298.012316         3.378965
BFGS:  2319 09:21:44    -3298.075823         3.128102
BFGS:  2320 09:21:44    -3298.134060         2.835634
BFGS:  2321 09:21:45    -3298.186176         2.506370
BFGS:  2322 09:21:45    -3298.231401         2.143661
BFGS:  2323 09:21:45    -3298.269086         1.749922
BFGS:  2324 09:21:45    -3298.298511         1.328893
BFGS:  2325 09:21:45    -3298.319108         0.880094
BFGS:  2326 09:21:45    -3298.330261         0.391205
BFGS:  2327 09:21:45    -3298.332072         0.079973
BFGS:  2328 09:21:45    -3298.332110         0.055650
BFGS:  2329 09:21:46    -3298.332148         0.006153
BFGS:  2330 09:21:46    -3298.332148         0.002114
BFGS:  2331 09:21:46    -3298.332148         0.001016
BFGS:  2332 09:21:46    -3298.332148         0.000322
BFGS:  2333 09:21:46    -3298.332148         0.000109
BFGS:  2334 09:21:46    -3298.332148         0.000035
BFGS:  2335 09:21:46    -3298.332148         0.000016
BFGS:  2336 09:21:47    -3298.332148         0.000010
BFGS:  2337 09:21:47    -3298.332148         0.000004
BFGS:  2338 09:21:47    -3298.332148         0.000003
BFGS:  2339 09:21:47    -3298.332148         0.000001
BFGS:  2340 09:21:47    -3298.332148         0.000001
BFGS:  2341 09:21:47    -3298.332148         0.000000
BFGS:  2342 09:21:47    -3298.332148         0.000000
BFGS:  2343 09:21:48    -3298.332148         0.000000
BFGS:  2344 09:21:48    -3298.332148         0.000000
BFGS:  2345 09:21:48    -3298.332148         0.000000
BFGS:  2346 09:21:48    -3298.332148         0.000000
BFGS:  2347 09:21:48    -3298.332148         0.000000
BFGS:  2348 09:21:48    -3298.332148         0.000000
BFGS:  2349 09:21:48    -3298.332148         0.000000
Minimization converged after 2349 steps.
Maximum force component: 2.575324340651879e-08 eV/Angstrom
Maximum stress component: 1.8625852652062593e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P']
basis =  [[0.18632614 0.25       0.25300726]
 [0.31367386 0.75       0.75300726]
 [0.81367386 0.75       0.74699274]
 [0.68632614 0.25       0.24699274]
 [0.24691439 0.25       0.99675044]
 [0.25308561 0.75       0.49675044]
 [0.75308561 0.75       0.00324956]
 [0.74691439 0.25       0.50324956]
 [0.78764726 0.02073489 0.55624816]
 [0.71235274 0.97926511 0.05624816]
 [0.21235274 0.52073489 0.44375184]
 [0.28764726 0.47926511 0.94375184]
 [0.21235274 0.97926511 0.44375184]
 [0.28764726 0.02073489 0.94375184]
 [0.78764726 0.47926511 0.55624816]
 [0.71235274 0.52073489 0.05624816]
 [0.73616709 0.97804106 0.74630731]
 [0.76383291 0.02195894 0.24630731]
 [0.26383291 0.47804106 0.25369269]
 [0.23616709 0.52195894 0.75369269]
 [0.26383291 0.02195894 0.25369269]
 [0.23616709 0.97804106 0.75369269]
 [0.73616709 0.52195894 0.74630731]
 [0.76383291 0.47804106 0.24630731]
 [0.23246148 0.25       0.44520533]
 [0.26753852 0.75       0.94520533]
 [0.76753852 0.75       0.55479467]
 [0.73246148 0.25       0.05479467]
 [0.24995458 0.25       0.38685241]
 [0.25004542 0.75       0.88685241]
 [0.75004542 0.75       0.61314759]
 [0.74995458 0.25       0.11314759]
 [0.80248662 0.84592666 0.39701404]
 [0.69751338 0.15407334 0.89701404]
 [0.19751338 0.34592666 0.60298596]
 [0.30248662 0.65407334 0.10298596]
 [0.19751338 0.15407334 0.60298596]
 [0.30248662 0.84592666 0.10298596]
 [0.80248662 0.65407334 0.39701404]
 [0.69751338 0.34592666 0.89701404]
 [0.76469763 0.84610188 0.44010611]
 [0.73530237 0.15389812 0.94010611]
 [0.23530237 0.34610188 0.55989389]
 [0.26469763 0.65389812 0.05989389]
 [0.23530237 0.15389812 0.55989389]
 [0.26469763 0.84610188 0.05989389]
 [0.76469763 0.65389812 0.44010611]
 [0.73530237 0.34610188 0.94010611]
 [0.75587742 0.91356535 0.55439027]
 [0.74412258 0.08643465 0.05439027]
 [0.24412258 0.41356535 0.44560973]
 [0.25587742 0.58643465 0.94560973]
 [0.24412258 0.08643465 0.44560973]
 [0.25587742 0.91356535 0.94560973]
 [0.75587742 0.58643465 0.55439027]
 [0.74412258 0.41356535 0.05439027]
 [0.78287018 0.84243253 0.37531809]
 [0.71712982 0.15756747 0.87531809]
 [0.21712982 0.34243253 0.62468191]
 [0.28287018 0.65756747 0.12468191]
 [0.21712982 0.15756747 0.62468191]
 [0.28287018 0.84243253 0.12468191]
 [0.78287018 0.65756747 0.37531809]
 [0.71712982 0.34243253 0.87531809]
 [0.76526459 0.65452095 0.80475699]
 [0.73473541 0.34547905 0.30475699]
 [0.23473541 0.15452095 0.19524301]
 [0.26526459 0.84547905 0.69524301]
 [0.23473541 0.34547905 0.19524301]
 [0.26526459 0.65452095 0.69524301]
 [0.76526459 0.84547905 0.80475699]
 [0.73473541 0.15452095 0.30475699]
 [0.78177116 0.84517971 0.73997005]
 [0.71822884 0.15482029 0.23997005]
 [0.21822884 0.34517971 0.26002995]
 [0.28177116 0.65482029 0.76002995]
 [0.21822884 0.15482029 0.26002995]
 [0.28177116 0.84517971 0.76002995]
 [0.78177116 0.65482029 0.73997005]
 [0.71822884 0.34517971 0.23997005]
 [0.7648721  0.84578577 0.67090457]
 [0.7351279  0.15421423 0.17090457]
 [0.2351279  0.34578577 0.32909543]
 [0.2648721  0.65421423 0.82909543]
 [0.2351279  0.15421423 0.32909543]
 [0.2648721  0.84578577 0.82909543]
 [0.7648721  0.65421423 0.67090457]
 [0.7351279  0.34578577 0.17090457]
 [0.78248438 0.84316877 0.87276006]
 [0.71751562 0.15683123 0.37276006]
 [0.21751562 0.34316877 0.12723994]
 [0.28248438 0.65683123 0.62723994]
 [0.21751562 0.15683123 0.12723994]
 [0.28248438 0.84316877 0.62723994]
 [0.78248438 0.65683123 0.87276006]
 [0.71751562 0.34316877 0.37276006]
 [0.2784263  0.25       0.60089262]
 [0.2215737  0.75       0.10089262]
 [0.7215737  0.75       0.39910738]
 [0.7784263  0.25       0.89910738]
 [0.1914599  0.25       0.88147999]
 [0.3085401  0.75       0.38147999]
 [0.8085401  0.75       0.11852001]
 [0.6914599  0.25       0.61852001]]
cellpar =  Cell([[30.871102279059567, -7.09137553486134e-35, 0.0], [1.1877754261219678e-35, 3.1361967325375857, 0.0], [0.0, 0.0, 4.56331289108244]])
forces =  [[-1.83163919e-09 -4.94804599e-29 -4.64728856e-09]
 [ 1.83163919e-09 -3.95843679e-29 -4.64728856e-09]
 [ 1.83163919e-09 -4.20744333e-45  4.64728856e-09]
 [-1.83163919e-09  7.91687358e-29  4.64728856e-09]
 [ 1.09971525e-09 -1.58337472e-28 -1.65187550e-11]
 [-1.09971525e-09  2.52614687e-45 -1.65187550e-11]
 [-1.09971525e-09  1.58337472e-28  1.65187550e-11]
 [ 1.09971525e-09  1.13805058e-28  1.65187550e-11]
 [ 1.15228290e-09  5.34019188e-09  2.57582928e-09]
 [-1.15228290e-09 -5.34019188e-09  2.57582928e-09]
 [-1.15228290e-09  5.34019188e-09 -2.57582928e-09]
 [ 1.15228290e-09 -5.34019188e-09 -2.57582928e-09]
 [-1.15228290e-09 -5.34019188e-09 -2.57582928e-09]
 [ 1.15228290e-09  5.34019188e-09 -2.57582928e-09]
 [ 1.15228290e-09 -5.34019188e-09  2.57582928e-09]
 [-1.15228290e-09  5.34019188e-09  2.57582928e-09]
 [ 3.72496403e-09 -4.69193270e-09 -1.57559709e-09]
 [-3.72496403e-09  4.69193270e-09 -1.57559709e-09]
 [-3.72496403e-09 -4.69193270e-09  1.57559709e-09]
 [ 3.72496403e-09  4.69193270e-09  1.57559709e-09]
 [-3.72496403e-09  4.69193270e-09  1.57559709e-09]
 [ 3.72496403e-09 -4.69193270e-09  1.57559709e-09]
 [ 3.72496403e-09  4.69193270e-09 -1.57559709e-09]
 [-3.72496403e-09 -4.69193270e-09 -1.57559709e-09]
 [-2.16426938e-09  1.58337472e-28  5.04372182e-09]
 [ 2.16426938e-09 -4.97152540e-45  5.04372182e-09]
 [ 2.16426938e-09 -3.95843679e-28 -5.04372182e-09]
 [-2.16426938e-09  2.37506207e-28 -5.04372182e-09]
 [-3.67380219e-09  9.30232646e-28  3.82441196e-09]
 [ 3.67380219e-09 -3.16674943e-28  3.82441196e-09]
 [ 3.67380219e-09 -6.33349886e-28 -3.82441196e-09]
 [-3.67380219e-09  1.97921839e-29 -3.82441196e-09]
 [ 2.83575519e-10  2.57532434e-08  1.76893893e-09]
 [-2.83575519e-10 -2.57532434e-08  1.76893893e-09]
 [-2.83575519e-10  2.57532434e-08 -1.76893893e-09]
 [ 2.83575519e-10 -2.57532434e-08 -1.76893893e-09]
 [-2.83575519e-10 -2.57532434e-08 -1.76893893e-09]
 [ 2.83575519e-10  2.57532434e-08 -1.76893893e-09]
 [ 2.83575519e-10 -2.57532434e-08  1.76893893e-09]
 [-2.83575519e-10  2.57532434e-08  1.76893893e-09]
 [ 2.16452084e-09  4.16199820e-09 -5.91327824e-09]
 [-2.16452084e-09 -4.16199820e-09 -5.91327824e-09]
 [-2.16452084e-09  4.16199820e-09  5.91327824e-09]
 [ 2.16452084e-09 -4.16199820e-09  5.91327824e-09]
 [-2.16452084e-09 -4.16199820e-09  5.91327824e-09]
 [ 2.16452084e-09  4.16199820e-09  5.91327824e-09]
 [ 2.16452084e-09 -4.16199820e-09 -5.91327824e-09]
 [-2.16452084e-09  4.16199820e-09 -5.91327824e-09]
 [-3.38826195e-09 -2.30559516e-09  6.63290368e-09]
 [ 3.38826195e-09  2.30559516e-09  6.63290368e-09]
 [ 3.38826195e-09 -2.30559516e-09 -6.63290368e-09]
 [-3.38826195e-09  2.30559516e-09 -6.63290368e-09]
 [ 3.38826195e-09  2.30559516e-09 -6.63290368e-09]
 [-3.38826195e-09 -2.30559516e-09 -6.63290368e-09]
 [-3.38826195e-09  2.30559516e-09  6.63290368e-09]
 [ 3.38826195e-09 -2.30559516e-09  6.63290368e-09]
 [-3.07449579e-09 -1.29832660e-09 -1.70507452e-09]
 [ 3.07449579e-09  1.29832660e-09 -1.70507452e-09]
 [ 3.07449579e-09 -1.29832660e-09  1.70507452e-09]
 [-3.07449579e-09  1.29832660e-09  1.70507452e-09]
 [ 3.07449579e-09  1.29832660e-09  1.70507452e-09]
 [-3.07449579e-09 -1.29832660e-09  1.70507452e-09]
 [-3.07449579e-09  1.29832660e-09 -1.70507452e-09]
 [ 3.07449579e-09 -1.29832660e-09 -1.70507452e-09]
 [-2.14953869e-10  1.83834779e-08  1.21722290e-09]
 [ 2.14953869e-10 -1.83834779e-08  1.21722290e-09]
 [ 2.14953869e-10  1.83834779e-08 -1.21722290e-09]
 [-2.14953869e-10 -1.83834779e-08 -1.21722290e-09]
 [ 2.14953869e-10 -1.83834779e-08 -1.21722290e-09]
 [-2.14953869e-10  1.83834779e-08 -1.21722290e-09]
 [-2.14953869e-10 -1.83834779e-08  1.21722290e-09]
 [ 2.14953869e-10  1.83834779e-08  1.21722290e-09]
 [-2.20560881e-09  1.72539002e-08 -7.06044845e-10]
 [ 2.20560881e-09 -1.72539002e-08 -7.06044845e-10]
 [ 2.20560881e-09  1.72539002e-08  7.06044845e-10]
 [-2.20560881e-09 -1.72539002e-08  7.06044845e-10]
 [ 2.20560881e-09 -1.72539002e-08  7.06044845e-10]
 [-2.20560881e-09  1.72539002e-08  7.06044845e-10]
 [-2.20560881e-09 -1.72539002e-08 -7.06044845e-10]
 [ 2.20560881e-09  1.72539002e-08 -7.06044845e-10]
 [-2.09569627e-09  1.89333905e-08 -1.48241532e-09]
 [ 2.09569627e-09 -1.89333905e-08 -1.48241532e-09]
 [ 2.09569627e-09  1.89333905e-08  1.48241532e-09]
 [-2.09569627e-09 -1.89333905e-08  1.48241532e-09]
 [ 2.09569627e-09 -1.89333905e-08  1.48241532e-09]
 [-2.09569627e-09  1.89333905e-08  1.48241532e-09]
 [-2.09569627e-09 -1.89333905e-08 -1.48241532e-09]
 [ 2.09569627e-09  1.89333905e-08 -1.48241532e-09]
 [ 1.81712320e-09  9.99505952e-10 -2.90267566e-10]
 [-1.81712320e-09 -9.99505952e-10 -2.90267566e-10]
 [-1.81712320e-09  9.99505952e-10  2.90267566e-10]
 [ 1.81712320e-09 -9.99505952e-10  2.90267566e-10]
 [-1.81712320e-09 -9.99505952e-10  2.90267566e-10]
 [ 1.81712320e-09  9.99505952e-10  2.90267566e-10]
 [ 1.81712320e-09 -9.99505952e-10 -2.90267566e-10]
 [-1.81712320e-09  9.99505952e-10 -2.90267566e-10]
 [-1.63071673e-09  3.74590601e-45 -1.69986490e-10]
 [ 1.63071673e-09 -3.74590601e-45 -1.69986490e-10]
 [ 1.63071673e-09 -3.74590601e-45  1.69986490e-10]
 [-1.63071673e-09  3.74590601e-45  1.69986490e-10]
 [ 9.59835573e-10  2.37506207e-28 -2.98988766e-09]
 [-9.59835573e-10 -1.18753104e-28 -2.98988766e-09]
 [-9.59835573e-10  1.58337472e-28  2.98988766e-09]
 [ 9.59835573e-10 -2.20483041e-45  2.98988766e-09]]
stress =  [ 5.78638870e-11 -1.86258527e-10  1.51570104e-11  0.00000000e+00
  0.00000000e+00 -1.04292954e-30]
energy per atom =  -31.714732193176033
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0