180 Lattice="9.94879138469696 0.0 0.0 0.0 9.94879138469696 0.0 0.0 0.0 66.32527589797972" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2100.155906022275 stress="-0.00010434439140916635 1.1252660105089137e-11 2.6865848009388965e-07 1.1252660105089137e-11 -0.00010434439904157103 -1.3492806272269018e-06 2.6865848009388965e-07 -1.3492806272269018e-06 -8.759560171161952e-09" free_energy=-2100.155906022275 pbc="T T F" Ta -0.00078784 0.01111953 16.80831940 0.00000140 -0.00000742 0.00000066 Ta 1.65734445 1.66924948 18.26372255 0.00000124 -0.00000755 -0.00000016 Ta -0.00078657 0.01111305 19.86251229 0.00000125 -0.00000706 -0.00000060 Ta 1.65734693 1.66923674 21.56437955 0.00000126 -0.00000623 0.00000021 Ta -0.00078312 0.01109545 23.22581207 0.00000107 -0.00000552 -0.00000017 Ta 1.65735088 1.66921668 24.87868668 0.00000098 -0.00000469 0.00000005 Ta -0.00077858 0.01107245 26.53698023 0.00000075 -0.00000381 -0.00000006 Ta 1.65735601 1.66919071 28.19566777 0.00000060 -0.00000278 -0.00000001 Ta -0.00077301 0.01104429 29.85373411 0.00000034 -0.00000174 -0.00000003 Ta 1.65736188 1.66916110 31.51181523 0.00000015 -0.00000059 0.00000001 Ta -0.00076697 0.01101392 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 1.65736794 1.66913071 34.82805183 -0.00000031 0.00000169 0.00000003 Ta -0.00076105 0.01098425 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 1.65737359 1.66910246 38.14480571 -0.00000075 0.00000384 0.00000004 Ta -0.00075582 0.01095819 39.80309926 -0.00000092 0.00000474 0.00000004 Ta 1.65737823 1.66907937 41.45597387 -0.00000111 0.00000557 0.00000003 Ta -0.00075176 0.01093806 43.11740637 -0.00000124 0.00000624 0.00000008 Ta 1.65738180 1.66906175 44.81927366 -0.00000135 0.00000678 -0.00000004 Ta -0.00074918 0.01092532 46.41806337 -0.00000150 0.00000713 0.00000003 Ta 1.65738313 1.66905524 47.87346648 -0.00000150 0.00000735 0.00000016 Ta -0.00078783 3.32738332 16.80831943 0.00000140 -0.00000726 0.00000031 Ta 1.65734445 4.98551330 18.26372255 0.00000125 -0.00000801 0.00000002 Ta -0.00078657 3.32737682 19.86251229 0.00000124 -0.00000653 -0.00000034 Ta 1.65734693 4.98550054 21.56437957 0.00000125 -0.00000626 -0.00000010 Ta -0.00078312 3.32735925 23.22581208 0.00000107 -0.00000553 -0.00000012 Ta 1.65735088 4.98548047 24.87868668 0.00000098 -0.00000468 -0.00000004 Ta -0.00077858 3.32733625 26.53698023 0.00000075 -0.00000385 -0.00000005 Ta 1.65735601 4.98545451 28.19566777 0.00000060 -0.00000278 -0.00000001 Ta -0.00077301 3.32730809 29.85373411 0.00000034 -0.00000175 -0.00000003 Ta 1.65736188 4.98542490 31.51181523 0.00000015 -0.00000059 0.00000001 Ta -0.00076697 3.32727771 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 1.65736794 4.98539450 34.82805183 -0.00000031 0.00000169 0.00000003 Ta -0.00076105 3.32724804 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 1.65737359 4.98536626 38.14480571 -0.00000075 0.00000383 0.00000004 Ta -0.00075583 3.32722198 39.80309926 -0.00000092 0.00000472 0.00000001 Ta 1.65737823 4.98534317 41.45597386 -0.00000111 0.00000557 0.00000009 Ta -0.00075176 3.32720185 43.11740638 -0.00000124 0.00000627 -0.00000001 Ta 1.65738180 4.98532554 44.81927365 -0.00000135 0.00000686 0.00000024 Ta -0.00074918 3.32718909 46.41806339 -0.00000149 0.00000757 0.00000006 Ta 1.65738312 4.98531906 47.87346650 -0.00000149 0.00000733 -0.00000020 Ta -0.00078785 6.64364709 16.80831946 0.00000142 -0.00000734 -0.00000047 Ta 1.65734445 8.30177700 18.26372253 0.00000125 -0.00000599 -0.00000001 Ta -0.00078657 6.64364064 19.86251225 0.00000124 -0.00000695 0.00000034 Ta 1.65734693 8.30176433 21.56437956 0.00000125 -0.00000615 0.00000001 Ta -0.00078312 6.64362305 23.22581207 0.00000107 -0.00000552 0.00000003 Ta 1.65735088 8.30174427 24.87868668 0.00000098 -0.00000475 -0.00000001 Ta -0.00077858 6.64360004 26.53698023 0.00000075 -0.00000382 -0.00000004 Ta 1.65735601 8.30171830 28.19566777 0.00000060 -0.00000280 -0.00000001 Ta -0.00077301 6.64357188 29.85373411 0.00000034 -0.00000174 -0.00000004 Ta 1.65736188 8.30168869 31.51181523 0.00000015 -0.00000059 0.00000001 Ta -0.00076697 6.64354151 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 1.65736794 8.30165830 34.82805183 -0.00000031 0.00000169 0.00000003 Ta -0.00076105 6.64351184 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 1.65737359 8.30163005 38.14480571 -0.00000075 0.00000382 0.00000004 Ta -0.00075583 6.64348577 39.80309926 -0.00000092 0.00000475 0.00000001 Ta 1.65737823 8.30160696 41.45597387 -0.00000111 0.00000557 0.00000004 Ta -0.00075176 6.64346565 43.11740638 -0.00000124 0.00000623 -0.00000002 Ta 1.65738180 8.30158932 44.81927365 -0.00000135 0.00000698 0.00000001 Ta -0.00074918 6.64345292 46.41806339 -0.00000150 0.00000687 0.00000007 Ta 1.65738313 8.30158287 47.87346648 -0.00000151 0.00000734 0.00000011 Ta 3.31547598 0.01111953 16.80831942 0.00000143 -0.00000744 0.00000047 Ta 4.97360825 1.66924948 18.26372258 0.00000116 -0.00000754 -0.00000014 Ta 3.31547721 0.01111305 19.86251230 0.00000144 -0.00000706 -0.00000048 Ta 4.97361073 1.66923674 21.56437956 0.00000124 -0.00000623 0.00000008 Ta 3.31548068 0.01109545 23.22581208 0.00000107 -0.00000552 -0.00000014 Ta 4.97361468 1.66921668 24.87868668 0.00000098 -0.00000469 0.00000001 Ta 3.31548521 0.01107245 26.53698023 0.00000073 -0.00000381 -0.00000006 Ta 4.97361981 1.66919071 28.19566777 0.00000060 -0.00000278 -0.00000001 Ta 3.31549079 0.01104429 29.85373411 0.00000034 -0.00000174 -0.00000003 Ta 4.97362568 1.66916110 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 3.31549682 0.01101392 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 4.97363173 1.66913071 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 3.31550274 0.01098425 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 4.97363738 1.66910246 38.14480571 -0.00000075 0.00000384 0.00000004 Ta 3.31550797 0.01095819 39.80309926 -0.00000092 0.00000474 0.00000005 Ta 4.97364203 1.66907937 41.45597387 -0.00000112 0.00000557 0.00000001 Ta 3.31551203 0.01093806 43.11740636 -0.00000125 0.00000624 0.00000013 Ta 4.97364560 1.66906175 44.81927366 -0.00000142 0.00000678 -0.00000013 Ta 3.31551462 0.01092532 46.41806336 -0.00000157 0.00000714 0.00000004 Ta 4.97364689 1.66905524 47.87346648 -0.00000147 0.00000735 0.00000027 Ta 3.31547599 3.32738331 16.80831945 0.00000140 -0.00000724 0.00000011 Ta 4.97360824 4.98551330 18.26372258 0.00000117 -0.00000800 0.00000003 Ta 3.31547721 3.32737683 19.86251230 0.00000145 -0.00000653 -0.00000022 Ta 4.97361073 4.98550054 21.56437958 0.00000125 -0.00000626 -0.00000023 Ta 3.31548068 3.32735925 23.22581208 0.00000107 -0.00000553 -0.00000009 Ta 4.97361468 4.98548047 24.87868669 0.00000098 -0.00000468 -0.00000008 Ta 3.31548521 3.32733625 26.53698023 0.00000073 -0.00000385 -0.00000005 Ta 4.97361981 4.98545451 28.19566777 0.00000060 -0.00000278 -0.00000001 Ta 3.31549079 3.32730809 29.85373411 0.00000034 -0.00000175 -0.00000003 Ta 4.97362568 4.98542490 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 3.31549682 3.32727771 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 4.97363173 4.98539450 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 3.31550274 3.32724804 36.48611817 -0.00000053 0.00000275 0.00000001 Ta 4.97363738 4.98536626 38.14480571 -0.00000075 0.00000383 0.00000004 Ta 3.31550797 3.32722198 39.80309926 -0.00000092 0.00000472 0.00000003 Ta 4.97364203 4.98534317 41.45597387 -0.00000112 0.00000557 0.00000007 Ta 3.31551203 3.32720185 43.11740637 -0.00000125 0.00000626 0.00000004 Ta 4.97364560 4.98532554 44.81927366 -0.00000141 0.00000686 0.00000015 Ta 3.31551462 3.32718909 46.41806338 -0.00000156 0.00000756 0.00000005 Ta 4.97364690 4.98531906 47.87346650 -0.00000149 0.00000733 -0.00000009 Ta 3.31547597 6.64364709 16.80831948 0.00000143 -0.00000733 -0.00000065 Ta 4.97360825 8.30177700 18.26372256 0.00000116 -0.00000600 0.00000002 Ta 3.31547721 6.64364064 19.86251226 0.00000145 -0.00000695 0.00000046 Ta 4.97361073 8.30176433 21.56437957 0.00000125 -0.00000615 -0.00000012 Ta 3.31548068 6.64362305 23.22581207 0.00000107 -0.00000552 0.00000005 Ta 4.97361468 8.30174427 24.87868668 0.00000098 -0.00000475 -0.00000005 Ta 3.31548521 6.64360004 26.53698023 0.00000073 -0.00000382 -0.00000004 Ta 4.97361981 8.30171830 28.19566777 0.00000060 -0.00000280 -0.00000001 Ta 3.31549079 6.64357188 29.85373411 0.00000034 -0.00000174 -0.00000004 Ta 4.97362568 8.30168869 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 3.31549682 6.64354151 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 4.97363173 8.30165830 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 3.31550274 6.64351184 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 4.97363738 8.30163005 38.14480571 -0.00000075 0.00000382 0.00000004 Ta 3.31550797 6.64348577 39.80309926 -0.00000092 0.00000475 0.00000002 Ta 4.97364203 8.30160696 41.45597387 -0.00000112 0.00000557 0.00000002 Ta 3.31551203 6.64346565 43.11740637 -0.00000125 0.00000624 0.00000002 Ta 4.97364560 8.30158932 44.81927366 -0.00000141 0.00000698 -0.00000010 Ta 3.31551462 6.64345292 46.41806338 -0.00000157 0.00000686 0.00000006 Ta 4.97364689 8.30158287 47.87346648 -0.00000147 0.00000734 0.00000023 Ta 6.63173973 0.01111953 16.80831943 0.00000145 -0.00000743 0.00000021 Ta 8.28987200 1.66924949 18.26372255 0.00000189 -0.00000754 -0.00000011 Ta 6.63174103 0.01111305 19.86251229 0.00000126 -0.00000707 -0.00000027 Ta 8.28987453 1.66923674 21.56437956 0.00000128 -0.00000623 0.00000014 Ta 6.63174448 0.01109545 23.22581208 0.00000107 -0.00000552 -0.00000010 Ta 8.28987847 1.66921668 24.87868668 0.00000096 -0.00000469 0.00000003 Ta 6.63174901 0.01107245 26.53698023 0.00000074 -0.00000381 -0.00000005 Ta 8.28988360 1.66919071 28.19566777 0.00000059 -0.00000278 -0.00000001 Ta 6.63175458 0.01104429 29.85373411 0.00000034 -0.00000174 -0.00000003 Ta 8.28988947 1.66916110 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 6.63176062 0.01101392 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 8.28989553 1.66913071 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 6.63176654 0.01098425 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 8.28990118 1.66910246 38.14480571 -0.00000074 0.00000384 0.00000004 Ta 6.63177177 0.01095819 39.80309926 -0.00000093 0.00000474 0.00000005 Ta 8.28990582 1.66907937 41.45597387 -0.00000111 0.00000557 0.00000003 Ta 6.63177583 0.01093806 43.11740637 -0.00000124 0.00000624 0.00000011 Ta 8.28990939 1.66906175 44.81927366 -0.00000143 0.00000678 -0.00000002 Ta 6.63177840 0.01092532 46.41806338 -0.00000128 0.00000714 0.00000001 Ta 8.28991071 1.66905526 47.87346649 -0.00000151 0.00000732 0.00000011 Ta 6.63173971 3.32738333 16.80831946 0.00000148 -0.00000726 -0.00000014 Ta 8.28987201 4.98551329 18.26372256 0.00000188 -0.00000800 0.00000004 Ta 6.63174103 3.32737682 19.86251229 0.00000126 -0.00000652 -0.00000001 Ta 8.28987453 4.98550054 21.56437957 0.00000128 -0.00000626 -0.00000017 Ta 6.63174448 3.32735925 23.22581208 0.00000107 -0.00000553 -0.00000005 Ta 8.28987847 4.98548047 24.87868668 0.00000096 -0.00000468 -0.00000006 Ta 6.63174901 3.32733625 26.53698023 0.00000074 -0.00000385 -0.00000005 Ta 8.28988360 4.98545451 28.19566777 0.00000059 -0.00000278 -0.00000001 Ta 6.63175458 3.32730809 29.85373411 0.00000034 -0.00000175 -0.00000003 Ta 8.28988947 4.98542490 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 6.63176062 3.32727771 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 8.28989553 4.98539450 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 6.63176654 3.32724804 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 8.28990118 4.98536626 38.14480571 -0.00000074 0.00000383 0.00000004 Ta 6.63177177 3.32722198 39.80309926 -0.00000093 0.00000472 0.00000002 Ta 8.28990582 4.98534317 41.45597387 -0.00000111 0.00000557 0.00000009 Ta 6.63177583 3.32720185 43.11740638 -0.00000124 0.00000627 0.00000002 Ta 8.28990939 4.98532554 44.81927366 -0.00000143 0.00000686 0.00000026 Ta 6.63177840 3.32718909 46.41806339 -0.00000129 0.00000757 0.00000003 Ta 8.28991071 4.98531906 47.87346651 -0.00000151 0.00000734 -0.00000025 Ta 6.63173974 6.64364708 16.80831949 0.00000143 -0.00000732 -0.00000090 Ta 8.28987201 8.30177700 18.26372254 0.00000188 -0.00000600 0.00000003 Ta 6.63174102 6.64364064 19.86251226 0.00000126 -0.00000695 0.00000066 Ta 8.28987452 8.30176433 21.56437956 0.00000128 -0.00000615 -0.00000006 Ta 6.63174448 6.64362305 23.22581207 0.00000107 -0.00000553 0.00000009 Ta 8.28987847 8.30174427 24.87868668 0.00000096 -0.00000475 -0.00000003 Ta 6.63174901 6.64360004 26.53698023 0.00000074 -0.00000382 -0.00000004 Ta 8.28988360 8.30171830 28.19566777 0.00000059 -0.00000280 -0.00000001 Ta 6.63175458 6.64357188 29.85373411 0.00000034 -0.00000174 -0.00000004 Ta 8.28988947 8.30168869 31.51181523 0.00000015 -0.00000059 0.00000001 Ta 6.63176062 6.64354151 33.16997071 -0.00000009 0.00000052 -0.00000001 Ta 8.28989553 8.30165830 34.82805183 -0.00000031 0.00000169 0.00000003 Ta 6.63176654 6.64351184 36.48611817 -0.00000053 0.00000276 0.00000001 Ta 8.28990118 8.30163005 38.14480571 -0.00000074 0.00000382 0.00000004 Ta 6.63177177 6.64348577 39.80309926 -0.00000093 0.00000475 0.00000002 Ta 8.28990582 8.30160696 41.45597387 -0.00000111 0.00000557 0.00000004 Ta 6.63177583 6.64346565 43.11740638 -0.00000124 0.00000623 0.00000000 Ta 8.28990939 8.30158932 44.81927366 -0.00000143 0.00000698 0.00000003 Ta 6.63177840 6.64345292 46.41806339 -0.00000128 0.00000687 0.00000005 Ta 8.28991071 8.30158286 47.87346649 -0.00000151 0.00000736 0.00000005