P1 7.5 GPa job P1Cm 0069 Cell volume 134.422 Angstrom**3 Enthalpy -107.805 eV/f.u. SPGNAM= P1 CELEDG= 4.989231192 4.851069078 6.583991660 Angstroms CELANG= 83.476317778 104.243860922 119.502303678 degrees. ATOM= 1 Si 1a 1 0.364869439 0.641991350 0.115152933 ATOM= 2 Si 1a 1 0.706711835 0.304963801 0.112334841 ATOM= 3 Al 1a 1 0.523887536 -0.002309260 0.533595915 ATOM= 4 Al 1a 1 0.179809305 0.319726950 0.534854060 ATOM= 5 O 1a 1 0.426092686 0.654397681 0.367486396 ATOM= 6 O 1a 1 0.801397098 0.285910258 0.366578792 ATOM= 7 O 1a 1 0.392190318 -0.020751446 0.028127209 ATOM= 8 O 1a 1 0.008334410 0.362277766 0.023191791 ATOM= 9 O 1a 1 0.646268142 0.607243775 0.057974584 ATOM= 10 O 1a 1 0.899915730 -0.003544698 0.688642153 ATOM= 11 O 1a 1 0.269284692 0.665401659 0.689131513 ATOM= 12 O 1a 1 0.547692544 0.315490913 0.686614285 ATOM= 13 O 1a 1 0.178797777 0.033804107 0.371941161 ATOM= 14 H 1a 1 0.947420205 0.054060280 0.836062187 ATOM= 15 H 1a 1 0.109758744 0.717912847 0.703361933 ATOM= 16 H 1a 1 0.710433772 0.538040902 0.690383345 ATOM= 17 H 1a 1 -0.012062903 -0.141273653 0.296943896 -------------------------------------------------------------------------------- Cm 7.5 GPa job P1Cm 0070 Cell volume 268.475 Angstrom**3 Enthalpy -107.730 eV/f.u. SPGNAM= Cm CELEDG= 4.824223129 8.634056145 6.692884157 Angstroms CELANG= 90.000000000 105.623861424 90.000000000 degrees. ATOM= 1 Si 4b 1 0.050967280 0.332164737 -0.049279328 ATOM= 2 Al 4b 1 0.079962233 0.162462339 0.531513788 ATOM= 3 O 4b 1 -0.036447710 0.321957493 0.698694891 ATOM= 4 O 4b 1 0.770076405 0.309875129 0.034346786 ATOM= 5 O 2a .m. -0.300418342 0.000000000 0.024142762 ATOM= 6 O 4b 1 0.696889080 0.181352692 0.382352018 ATOM= 7 O 2a .m. 0.193052361 0.000000000 0.375931331 ATOM= 8 O 2a .m. 0.008282610 0.000000000 -0.308714020 ATOM= 9 H 4b 1 0.549912091 0.100815822 0.365778461 ATOM= 10 H 2a .m. 0.087815855 0.000000000 0.228766843 ATOM= 11 H 2a .m. -0.183092353 0.000000000 -0.286827534 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 10 GPa job P1Cm 0009 Cell volume 131.601 Angstrom**3 Enthalpy -105.648 eV/f.u. SPGNAM= P1 CELEDG= 4.963327790 4.820626825 6.521411258 Angstroms CELANG= 83.368359617 104.358017313 119.467404347 degrees. ATOM= 1 Si 1a 1 0.364687041 0.643074720 0.112660718 ATOM= 2 Si 1a 1 0.706322809 0.306543942 0.110043061 ATOM= 3 Al 1a 1 0.524459450 -0.002969118 0.534533028 ATOM= 4 Al 1a 1 0.179752344 0.318949367 0.535737596 ATOM= 5 O 1a 1 0.427581160 0.653738239 0.367646073 ATOM= 6 O 1a 1 0.801426343 0.287852397 0.366927955 ATOM= 7 O 1a 1 0.386421636 -0.018777548 0.027778796 ATOM= 8 O 1a 1 0.008413412 0.357723147 0.022541675 ATOM= 9 O 1a 1 0.652329457 0.615056305 0.056728912 ATOM= 10 O 1a 1 0.900246116 -0.007941783 0.690475216 ATOM= 11 O 1a 1 0.268323320 0.664373464 0.692499003 ATOM= 12 O 1a 1 0.550152357 0.316360145 0.689752739 ATOM= 13 O 1a 1 0.177552406 0.031702558 0.372596963 ATOM= 14 H 1a 1 0.948603723 0.048465344 0.839676324 ATOM= 15 H 1a 1 0.106227313 0.719137347 0.700136313 ATOM= 16 H 1a 1 0.711493789 0.540913849 0.689609733 ATOM= 17 H 1a 1 -0.013197058 -0.140861931 0.293035107 -------------------------------------------------------------------------------- Cm 10 GPa job P1Cm 0010 Cell volume 262.896 Angstrom**3 Enthalpy -105.577 eV/f.u. SPGNAM= Cm CELEDG= 4.789286926 8.589318298 6.633550910 Angstroms CELANG= 90.000000000 105.548872001 90.000000000 degrees. ATOM= 1 Si 4b 1 0.051890916 0.332387386 -0.046863818 ATOM= 2 Al 4b 1 0.080546442 0.162326090 0.531058256 ATOM= 3 O 4b 1 -0.034602592 0.322951208 0.698959778 ATOM= 4 O 4b 1 0.766594571 0.312883950 0.035140045 ATOM= 5 O 2a .m. -0.294569723 0.000000000 0.026446335 ATOM= 6 O 4b 1 0.696228616 0.180596445 0.380018949 ATOM= 7 O 2a .m. 0.196458026 0.000000000 0.374549063 ATOM= 8 O 2a .m. 0.005993504 0.000000000 -0.308721959 ATOM= 9 H 4b 1 0.548009833 0.099931140 0.366724092 ATOM= 10 H 2a .m. 0.090861554 0.000000000 0.226019580 ATOM= 11 H 2a .m. -0.187722223 0.000000000 -0.288251812 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 12.5 GPa job P1Cm 0071 Cell volume 128.786 Angstrom**3 Enthalpy -103.512 eV/f.u. SPGNAM= P1 CELEDG= 4.942391057 4.792251982 6.449371988 Angstroms CELANG= 83.244688944 104.518744134 119.434460271 degrees. ATOM= 1 Si 1a 1 0.364203126 0.644198881 0.109688333 ATOM= 2 Si 1a 1 0.705648328 0.308292420 0.107267626 ATOM= 3 Al 1a 1 0.525102550 -0.003728363 0.535491731 ATOM= 4 Al 1a 1 0.179488839 0.317987605 0.536633357 ATOM= 5 O 1a 1 0.428680327 0.652827549 0.367860989 ATOM= 6 O 1a 1 0.801376580 0.289640999 0.367333039 ATOM= 7 O 1a 1 0.380436189 -0.016670191 0.027733497 ATOM= 8 O 1a 1 0.008300089 0.353178586 0.022122752 ATOM= 9 O 1a 1 0.658240995 0.622998779 0.055753683 ATOM= 10 O 1a 1 0.900509066 -0.012088210 0.692384151 ATOM= 11 O 1a 1 0.267759845 0.663278376 0.696477391 ATOM= 12 O 1a 1 0.552564652 0.317002696 0.693376134 ATOM= 13 O 1a 1 0.176265818 0.029208609 0.373651387 ATOM= 14 H 1a 1 0.949892461 0.042541849 0.843734306 ATOM= 15 H 1a 1 0.103268237 0.719998752 0.697004626 ATOM= 16 H 1a 1 0.712345265 0.543288200 0.688664729 ATOM= 17 H 1a 1 -0.013290159 -0.138619563 0.287198943 -------------------------------------------------------------------------------- Cm 12.5 GPa job P1Cm 0072 Cell volume 257.634 Angstrom**3 Enthalpy -103.456 eV/f.u. SPGNAM= Cm CELEDG= 4.757604266 8.550188893 6.571471563 Angstroms CELANG= 90.000000000 105.468632748 90.000000000 degrees. ATOM= 1 Si 4b 1 0.052787036 0.332584684 -0.044359220 ATOM= 2 Al 4b 1 0.081018547 0.162224580 0.530621154 ATOM= 3 O 4b 1 -0.032947601 0.323822234 0.699135089 ATOM= 4 O 4b 1 0.763146736 0.315680713 0.035699953 ATOM= 5 O 2a .m. -0.289359146 0.000000000 0.028538756 ATOM= 6 O 4b 1 0.695569540 0.179939955 0.377429303 ATOM= 7 O 2a .m. 0.199470156 0.000000000 0.373352170 ATOM= 8 O 2a .m. 0.003660312 0.000000000 -0.308821832 ATOM= 9 H 4b 1 0.546556954 0.099118354 0.367762364 ATOM= 10 H 2a .m. 0.094052832 0.000000000 0.223312489 ATOM= 11 H 2a .m. -0.191732327 0.000000000 -0.288845535 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 15 GPa job P1Cm 0005 Cell volume 126.299 Angstrom**3 Enthalpy -101.437 eV/f.u. SPGNAM= P1 CELEDG= 4.923841771 4.767395440 6.384514498 Angstroms CELANG= 83.151566200 104.661618334 119.412231253 degrees. ATOM= 1 Si 1a 1 0.363604415 0.645054822 0.106643496 ATOM= 2 Si 1a 1 0.704777594 0.309688586 0.104372129 ATOM= 3 Al 1a 1 0.525818394 -0.004223682 0.536114369 ATOM= 4 Al 1a 1 0.179210467 0.317267052 0.537219967 ATOM= 5 O 1a 1 0.429553678 0.651864192 0.367892826 ATOM= 6 O 1a 1 0.801237944 0.291424065 0.367505673 ATOM= 7 O 1a 1 0.374822561 -0.015059730 0.027949215 ATOM= 8 O 1a 1 0.008188212 0.348554536 0.022032837 ATOM= 9 O 1a 1 0.663518005 0.629956987 0.055002463 ATOM= 10 O 1a 1 0.900716988 -0.015276049 0.693881235 ATOM= 11 O 1a 1 0.267605808 0.662464306 0.700220865 ATOM= 12 O 1a 1 0.554859436 0.317781107 0.696872028 ATOM= 13 O 1a 1 0.174797451 0.026357856 0.375035945 ATOM= 14 H 1a 1 0.950926466 0.037827604 0.847174923 ATOM= 15 H 1a 1 0.101312914 0.720975621 0.694341937 ATOM= 16 H 1a 1 0.713116556 0.545449215 0.687888253 ATOM= 17 H 1a 1 -0.013275094 -0.136760284 0.282229896 -------------------------------------------------------------------------------- Cm 15 GPa job P1Cm 0006 Cell volume 252.899 Angstrom**3 Enthalpy -101.380 eV/f.u. SPGNAM= Cm CELEDG= 4.729431416 8.513944932 6.515107613 Angstroms CELANG= 90.000000000 105.416061781 90.000000000 degrees. ATOM= 1 Si 4b 1 0.053773495 0.332745875 -0.041952559 ATOM= 2 Al 4b 1 0.081417010 0.162154979 0.530345604 ATOM= 3 O 4b 1 -0.031424680 0.324588598 0.699329489 ATOM= 4 O 4b 1 0.760102833 0.318231784 0.036010746 ATOM= 5 O 2a .m. -0.284514369 0.000000000 0.030314259 ATOM= 6 O 4b 1 0.694909903 0.179404401 0.374943301 ATOM= 7 O 2a .m. 0.202005815 0.000000000 0.372504576 ATOM= 8 O 2a .m. 0.001375040 0.000000266 -0.308955394 ATOM= 9 H 4b 1 0.545296658 0.098447854 0.368582041 ATOM= 10 H 2a .m. 0.096789766 0.000000000 0.221042900 ATOM= 11 H 2a .m. -0.195438028 0.000000000 -0.289303379 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 17.5 GPa job P1Cm 0073 Cell volume 123.374 Angstrom**3 Enthalpy -99.334 eV/f.u. SPGNAM= P1 CELEDG= 4.913999561 4.745240767 6.284064872 Angstroms CELANG= 82.992560556 104.922493620 119.383627422 degrees. ATOM= 1 Si 1a 1 0.362484378 0.646314215 0.101227616 ATOM= 2 Si 1a 1 0.703272103 0.311827442 0.099010627 ATOM= 3 Al 1a 1 0.526952801 -0.004831581 0.536583709 ATOM= 4 Al 1a 1 0.178479260 0.316249615 0.537724203 ATOM= 5 O 1a 1 0.429511259 0.650074167 0.367795785 ATOM= 6 O 1a 1 0.800861793 0.293380732 0.367513976 ATOM= 7 O 1a 1 0.368162971 -0.012726189 0.028704575 ATOM= 8 O 1a 1 0.008194001 0.342977445 0.022411262 ATOM= 9 O 1a 1 0.670057651 0.638759955 0.054660161 ATOM= 10 O 1a 1 0.900639878 -0.018895765 0.695760632 ATOM= 11 O 1a 1 0.268013779 0.661297154 0.706283464 ATOM= 12 O 1a 1 0.557891058 0.318848882 0.702450576 ATOM= 13 O 1a 1 0.172878773 0.021943916 0.377839838 ATOM= 14 H 1a 1 0.952034895 0.031650355 0.852125257 ATOM= 15 H 1a 1 0.099706531 0.721642091 0.690841595 ATOM= 16 H 1a 1 0.713373764 0.547445089 0.686437819 ATOM= 17 H 1a 1 -0.011724012 -0.132610750 0.275006830 -------------------------------------------------------------------------------- Cm 17.5 GPa job P1Cm 0074 Cell volume 247.874 Angstrom**3 Enthalpy -99.292 eV/f.u. SPGNAM= Cm CELEDG= 4.702078552 8.482351489 6.444845734 Angstroms CELANG= 90.000000000 105.355803305 90.000000000 degrees. ATOM= 1 Si 4b 1 0.054652222 0.332869547 -0.038978552 ATOM= 2 Al 4b 1 0.081781606 0.162105817 0.529986083 ATOM= 3 O 4b 1 -0.030051884 0.325184312 0.699414730 ATOM= 4 O 4b 1 0.756385138 0.320961765 0.036128631 ATOM= 5 O 2a .m. -0.279984746 0.000000000 0.031761848 ATOM= 6 O 4b 1 0.694087920 0.178819388 0.371775070 ATOM= 7 O 2a .m. 0.204664856 0.000000000 0.371608534 ATOM= 8 O 2a .m. -0.001049333 0.000000000 -0.309298201 ATOM= 9 H 4b 1 0.544450458 0.097696821 0.369798679 ATOM= 10 H 2a .m. 0.100537021 0.000000000 0.218237156 ATOM= 11 H 2a .m. -0.198414155 0.000000000 -0.288438451 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 20 GPa job P1Cm 0007 Cell volume 121.191 Angstrom**3 Enthalpy -97.363 eV/f.u. SPGNAM= P1 CELEDG= 4.903258319 4.727410818 6.213080621 Angstroms CELANG= 82.891782156 105.085049111 119.361443118 degrees. ATOM= 1 Si 1a 1 0.361566408 0.647135521 0.096608822 ATOM= 2 Si 1a 1 0.701781905 0.313255255 0.094057599 ATOM= 3 Al 1a 1 0.528063967 -0.005015561 0.536352906 ATOM= 4 Al 1a 1 0.177759114 0.315774244 0.537594004 ATOM= 5 O 1a 1 0.429679223 0.648658129 0.367415887 ATOM= 6 O 1a 1 0.800488491 0.295233855 0.366975722 ATOM= 7 O 1a 1 0.362904211 -0.011273396 0.029589243 ATOM= 8 O 1a 1 0.008437605 0.338157880 0.022947498 ATOM= 9 O 1a 1 0.675344217 0.645470917 0.054586972 ATOM= 10 O 1a 1 0.900546845 -0.021152087 0.696812758 ATOM= 11 O 1a 1 0.268467432 0.660629945 0.710875478 ATOM= 12 O 1a 1 0.560437095 0.319905723 0.706953718 ATOM= 13 O 1a 1 0.171244229 0.018097857 0.380325275 ATOM= 14 H 1a 1 0.952526019 0.027887498 0.855342232 ATOM= 15 H 1a 1 0.099179035 0.722697707 0.688466271 ATOM= 16 H 1a 1 0.713772257 0.549224203 0.685895943 ATOM= 17 H 1a 1 -0.011400167 -0.131347022 0.271584271 -------------------------------------------------------------------------------- Cm 20 GPa job P1Cm 0008 Cell volume 244.033 Angstrom**3 Enthalpy -97.317 eV/f.u. SPGNAM= Cm CELEDG= 4.680220664 8.453487712 6.395958602 Angstroms CELANG= 90.000000000 105.341973970 90.000000000 degrees. ATOM= 1 Si 4b 1 0.055667647 0.332929791 -0.036591550 ATOM= 2 Al 4b 1 0.082118595 0.162086436 0.529910780 ATOM= 3 O 4b 1 -0.028853502 0.325684070 0.699630987 ATOM= 4 O 4b 1 0.753816298 0.323146175 0.036059317 ATOM= 5 O 2a .m. -0.276067591 0.000000000 0.032859098 ATOM= 6 O 4b 1 0.693406424 0.178440409 0.369363946 ATOM= 7 O 2a .m. 0.206688682 0.000000000 0.371187505 ATOM= 8 O 2a .m. -0.003221631 0.000000000 -0.309652652 ATOM= 9 H 4b 1 0.543585016 0.097212350 0.370408740 ATOM= 10 H 2a .m. 0.102791041 0.000000000 0.216507867 ATOM= 11 H 2a .m. -0.201307513 0.000000000 -0.288350990 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 22.5 GPa job P1Cm 0075 Cell volume 118.133 Angstrom**3 Enthalpy -95.346 eV/f.u. SPGNAM= P1 CELEDG= 4.923219728 4.717679955 6.060516153 Angstroms CELANG= 82.548864792 105.638829678 119.365971571 degrees. ATOM= 1 Si 1a 1 0.359062620 0.648513504 0.086005031 ATOM= 2 Si 1a 1 0.697786671 0.316423332 0.080383564 ATOM= 3 Al 1a 1 0.531029765 -0.004650921 0.534373059 ATOM= 4 Al 1a 1 0.174724496 0.314144483 0.536158392 ATOM= 5 O 1a 1 0.428356256 0.645140749 0.367334776 ATOM= 6 O 1a 1 0.799707571 0.297697482 0.365079042 ATOM= 7 O 1a 1 0.355869967 -0.008681850 0.031824218 ATOM= 8 O 1a 1 0.009063668 0.331706196 0.024938146 ATOM= 9 O 1a 1 0.682726920 0.656042379 0.056515339 ATOM= 10 O 1a 1 0.899790279 -0.024061531 0.698828406 ATOM= 11 O 1a 1 0.270200514 0.659232666 0.720264979 ATOM= 12 O 1a 1 0.565936957 0.323076564 0.717084287 ATOM= 13 O 1a 1 0.169526947 0.010960173 0.386016317 ATOM= 14 H 1a 1 0.953637199 0.022183699 0.862258561 ATOM= 15 H 1a 1 0.100493002 0.723506998 0.683301905 ATOM= 16 H 1a 1 0.713112484 0.552378608 0.684671062 ATOM= 17 H 1a 1 -0.010222208 -0.130261078 0.267352006 -------------------------------------------------------------------------------- Cm 22.5 GPa job P1Cm 0076 Cell volume 239.451 Angstrom**3 Enthalpy -95.295 eV/f.u. SPGNAM= Cm CELEDG= 4.659019509 8.438112704 6.315489919 Angstroms CELANG= 90.000000000 105.328396043 90.000000000 degrees. ATOM= 1 Si 4b 1 0.056591249 0.332931105 -0.032790232 ATOM= 2 Al 4b 1 0.082357696 0.162077783 0.529611417 ATOM= 3 O 4b 1 -0.027899857 0.325801078 0.699567227 ATOM= 4 O 4b 1 0.749669396 0.325843788 0.035452976 ATOM= 5 O 2a .m. -0.272449111 0.000000000 0.033044317 ATOM= 6 O 4b 1 0.692055929 0.177928951 0.365155981 ATOM= 7 O 2a .m. 0.209100483 0.000000000 0.370515738 ATOM= 8 O 2a .m. -0.005952909 0.000000000 -0.310779998 ATOM= 9 H 4b 1 0.543519622 0.096569875 0.372209613 ATOM= 10 H 2a .m. 0.107206700 0.000000000 0.213448219 ATOM= 11 H 2a .m. -0.202127805 0.000000000 -0.284528256 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 25 GPa job P1Cm 0011 Cell volume 116.640 Angstrom**3 Enthalpy -93.465 eV/f.u. SPGNAM= P1 CELEDG= 4.908032555 4.698663434 6.027618100 Angstroms CELANG= 82.520675090 105.682428204 119.359256440 degrees. ATOM= 1 Si 1a 1 0.358631587 0.648562327 0.083750558 ATOM= 2 Si 1a 1 0.697033673 0.316853119 0.077794815 ATOM= 3 Al 1a 1 0.531614737 -0.004555871 0.533784506 ATOM= 4 Al 1a 1 0.174297847 0.313944582 0.535755093 ATOM= 5 O 1a 1 0.429474002 0.644343953 0.367184998 ATOM= 6 O 1a 1 0.799708211 0.299499911 0.364742541 ATOM= 7 O 1a 1 0.353125602 -0.008250672 0.032560320 ATOM= 8 O 1a 1 0.009315233 0.328297736 0.025750743 ATOM= 9 O 1a 1 0.685579109 0.659479175 0.056189270 ATOM= 10 O 1a 1 0.899733801 -0.025342662 0.699154804 ATOM= 11 O 1a 1 0.270060721 0.658909227 0.722174904 ATOM= 12 O 1a 1 0.567485829 0.323783066 0.718987587 ATOM= 13 O 1a 1 0.168136684 0.008248147 0.387182927 ATOM= 14 H 1a 1 0.953723473 0.021696681 0.863437163 ATOM= 15 H 1a 1 0.100383938 0.724769260 0.682529608 ATOM= 16 H 1a 1 0.713907621 0.554395947 0.685110780 ATOM= 17 H 1a 1 -0.011424185 -0.131293928 0.266281569 -------------------------------------------------------------------------------- Cm 25 GPa job P1Cm 0085 Cell volume 231.687 Angstrom**3 Enthalpy -93.314 eV/f.u. SPGNAM= Cm CELEDG= 4.696121713 8.544045467 5.986914086 Angstroms CELANG= 90.000000000 105.315286917 90.000000000 degrees. ATOM= 1 Si 4b 1 0.054932862 0.331647114 -0.018019859 ATOM= 2 Al 4b 1 0.078598006 0.162126150 0.527247350 ATOM= 3 O 4b 1 -0.038624209 0.319840901 0.694443490 ATOM= 4 O 4b 1 0.731167329 0.333544418 0.025091578 ATOM= 5 O 2a .m. -0.273899524 0.000000000 0.016691659 ATOM= 6 O 4b 1 0.679589407 0.175830301 0.338951351 ATOM= 7 O 2a .m. 0.204941920 0.000000000 0.366491710 ATOM= 8 O 2a .m. -0.033212144 0.000000000 -0.329883589 ATOM= 9 H 4b 1 0.553412287 0.095190601 0.383475742 ATOM= 10 H 2a .m. 0.122835311 0.000000000 0.199028086 ATOM= 11 H 2a .m. -0.110467493 0.000000000 -0.194603862 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 27.5 GPa job P1Cm 0077 Cell volume 114.874 Angstrom**3 Enthalpy -91.532 eV/f.u. SPGNAM= P1 CELEDG= 4.910454615 4.680355091 5.962965395 Angstroms CELANG= 82.389928674 105.894519465 119.361564009 degrees. ATOM= 1 Si 1a 1 0.357360552 0.648863978 0.079560100 ATOM= 2 Si 1a 1 0.696121755 0.318327034 0.073660164 ATOM= 3 Al 1a 1 0.532866139 -0.004166528 0.532925434 ATOM= 4 Al 1a 1 0.173361176 0.312864453 0.535212570 ATOM= 5 O 1a 1 0.429847644 0.642920521 0.367245881 ATOM= 6 O 1a 1 0.800336391 0.301910289 0.364996039 ATOM= 7 O 1a 1 0.351009462 -0.006540667 0.033659209 ATOM= 8 O 1a 1 0.009093452 0.325447999 0.026936770 ATOM= 9 O 1a 1 0.688112887 0.663754866 0.056649907 ATOM= 10 O 1a 1 0.899410541 -0.027344848 0.699954205 ATOM= 11 O 1a 1 0.270383201 0.658169909 0.725464081 ATOM= 12 O 1a 1 0.569648492 0.325264611 0.721562210 ATOM= 13 O 1a 1 0.166893741 0.004397732 0.389026464 ATOM= 14 H 1a 1 0.954083387 0.019783478 0.866220357 ATOM= 15 H 1a 1 0.100736910 0.725162002 0.680061085 ATOM= 16 H 1a 1 0.714213815 0.557108622 0.684537220 ATOM= 17 H 1a 1 -0.012689411 -0.132581423 0.264702554 -------------------------------------------------------------------------------- Cm 27.5 GPa job P1Cm 0081 Cell volume 228.851 Angstrom**3 Enthalpy -91.454 eV/f.u. SPGNAM= Cm CELEDG= 4.676096882 8.525888450 5.951732130 Angstroms CELANG= 90.000000000 105.319960845 90.000000000 degrees. ATOM= 1 Si 4b 1 0.055985184 0.331669677 -0.015770763 ATOM= 2 Al 4b 1 0.079372357 0.161950681 0.527847384 ATOM= 3 O 4b 1 -0.037160779 0.320350849 0.694614078 ATOM= 4 O 4b 1 0.729347073 0.334917420 0.024293096 ATOM= 5 O 2a .m. -0.271519823 0.000000000 0.017252623 ATOM= 6 O 4b 1 0.679120025 0.175748514 0.337360653 ATOM= 7 O 2a .m. 0.206774714 0.000000000 0.366483030 ATOM= 8 O 2a .m. -0.036524233 0.000000000 -0.331076249 ATOM= 9 H 4b 1 0.552762995 0.095128273 0.383537490 ATOM= 10 H 2a .m. 0.123790344 0.000000000 0.198046097 ATOM= 11 H 2a .m. -0.113012794 0.000000000 -0.194362055 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 30 GPa job P1Cm 0015 Cell volume 113.667 Angstrom**3 Enthalpy -89.707 eV/f.u. SPGNAM= P1 CELEDG= 4.893635176 4.661414197 5.943697904 Angstroms CELANG= 82.394289636 105.892710648 119.346236942 degrees. ATOM= 1 Si 1a 1 0.357128964 0.648775376 0.078484623 ATOM= 2 Si 1a 1 0.695828102 0.318433039 0.072615462 ATOM= 3 Al 1a 1 0.533137219 -0.004079777 0.532661329 ATOM= 4 Al 1a 1 0.173314105 0.312782601 0.535051981 ATOM= 5 O 1a 1 0.431090768 0.642452743 0.367166512 ATOM= 6 O 1a 1 0.800460905 0.303410246 0.364940347 ATOM= 7 O 1a 1 0.349076541 -0.006282396 0.034169971 ATOM= 8 O 1a 1 0.009228453 0.322858920 0.027533412 ATOM= 9 O 1a 1 0.690014836 0.666052041 0.056143527 ATOM= 10 O 1a 1 0.899448740 -0.028382147 0.700109624 ATOM= 11 O 1a 1 0.270077690 0.657962389 0.726379383 ATOM= 12 O 1a 1 0.570566023 0.325545744 0.722387768 ATOM= 13 O 1a 1 0.165681701 0.002387607 0.389550890 ATOM= 14 H 1a 1 0.954174568 0.019890097 0.866776811 ATOM= 15 H 1a 1 0.100374069 0.726181308 0.679633883 ATOM= 16 H 1a 1 0.715072318 0.558772200 0.685000416 ATOM= 17 H 1a 1 -0.013884058 -0.133420013 0.263773478 -------------------------------------------------------------------------------- Cm 30 GPa job P1Cm 0087 Cell volume 226.149 Angstrom**3 Enthalpy -89.600 eV/f.u. SPGNAM= Cm CELEDG= 4.657493065 8.513578188 5.913163187 Angstroms CELANG= 90.000000000 105.308148620 90.000000000 degrees. ATOM= 1 Si 4b 1 0.056898762 0.331706591 -0.013687973 ATOM= 2 Al 4b 1 0.080092590 0.161734581 0.528361046 ATOM= 3 O 4b 1 -0.035762509 0.320825150 0.694595989 ATOM= 4 O 4b 1 0.727572877 0.336060812 0.023483187 ATOM= 5 O 2a .m. -0.269648257 0.000000000 0.017745943 ATOM= 6 O 4b 1 0.678693079 0.175664094 0.335966581 ATOM= 7 O 2a .m. 0.208483832 0.000000000 0.366357254 ATOM= 8 O 2a .m. -0.039539542 0.000000000 -0.332147957 ATOM= 9 H 4b 1 0.552334917 0.095091627 0.383932094 ATOM= 10 H 2a .m. 0.124861873 0.000000000 0.196849538 ATOM= 11 H 2a .m. -0.115469909 0.000000000 -0.193994343 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 32.5 GPa job P1Cm 0079 Cell volume 112.351 Angstrom**3 Enthalpy -87.855 eV/f.u. SPGNAM= P1 CELEDG= 4.885108082 4.641080890 5.912577109 Angstroms CELANG= 82.349609096 105.970371415 119.335515805 degrees. ATOM= 1 Si 1a 1 0.356571421 0.648739664 0.076855688 ATOM= 2 Si 1a 1 0.695541952 0.318984672 0.071041429 ATOM= 3 Al 1a 1 0.533694341 -0.003789912 0.532329071 ATOM= 4 Al 1a 1 0.173074445 0.312267293 0.534910638 ATOM= 5 O 1a 1 0.432062489 0.641681713 0.367239661 ATOM= 6 O 1a 1 0.800915602 0.305097097 0.365102041 ATOM= 7 O 1a 1 0.347450997 -0.005436585 0.034818255 ATOM= 8 O 1a 1 0.009110669 0.320654857 0.028202670 ATOM= 9 O 1a 1 0.691646029 0.668724824 0.055971392 ATOM= 10 O 1a 1 0.899338174 -0.029783917 0.700457777 ATOM= 11 O 1a 1 0.269944496 0.657547211 0.727684808 ATOM= 12 O 1a 1 0.571706378 0.326103091 0.723378439 ATOM= 13 O 1a 1 0.164562260 -0.000081161 0.390287104 ATOM= 14 H 1a 1 0.954377185 0.019395258 0.867972187 ATOM= 15 H 1a 1 0.100161493 0.726715820 0.678379727 ATOM= 16 H 1a 1 0.715784786 0.560883640 0.685128818 ATOM= 17 H 1a 1 -0.015153886 -0.134364919 0.262625179 -------------------------------------------------------------------------------- Cm 32.5 GPa job P1Cm 0080 Cell volume 223.811 Angstrom**3 Enthalpy -87.790 eV/f.u. SPGNAM= Cm CELEDG= 4.638368680 8.495921176 5.888235895 Angstroms CELANG= 90.000000000 105.303798794 90.000000000 degrees. ATOM= 1 Si 4b 1 0.057524416 0.331750959 -0.012400942 ATOM= 2 Al 4b 1 0.080580347 0.161604607 0.528703321 ATOM= 3 O 4b 1 -0.034479504 0.321324780 0.694675072 ATOM= 4 O 4b 1 0.726095652 0.337052327 0.022864497 ATOM= 5 O 2a .m. -0.267775624 0.000000000 0.018383088 ATOM= 6 O 4b 1 0.678428398 0.175644285 0.335110596 ATOM= 7 O 2a .m. 0.210041276 0.000000000 0.366354138 ATOM= 8 O 2a .m. -0.041731219 0.000000000 -0.332906551 ATOM= 9 H 4b 1 0.551587997 0.095003235 0.383948618 ATOM= 10 H 2a .m. 0.125448298 0.000000000 0.196180333 ATOM= 11 H 2a .m. -0.117106282 0.000000000 -0.193698390 -------------------------------------------------------------------------------- P1 35 GPa job P1Cm 0021 Cell volume 111.278 Angstrom**3 Enthalpy -86.070 eV/f.u. SPGNAM= P1 CELEDG= 4.869973112 4.624455041 5.894963606 Angstroms CELANG= 82.355099992 105.967354377 119.328996022 degrees. ATOM= 1 Si 1a 1 0.356379709 0.648635833 0.076035534 ATOM= 2 Si 1a 1 0.695320213 0.319037793 0.070286617 ATOM= 3 Al 1a 1 0.533897963 -0.003689319 0.532153494 ATOM= 4 Al 1a 1 0.173118315 0.312187141 0.534812731 ATOM= 5 O 1a 1 0.433245836 0.641321731 0.367211694 ATOM= 6 O 1a 1 0.801095381 0.306424422 0.365125790 ATOM= 7 O 1a 1 0.345864793 -0.005263096 0.035264864 ATOM= 8 O 1a 1 0.009199541 0.318484535 0.028724546 ATOM= 9 O 1a 1 0.693158885 0.670566084 0.055514355 ATOM= 10 O 1a 1 0.899371530 -0.030690361 0.700595321 ATOM= 11 O 1a 1 0.269639112 0.657363252 0.728340870 ATOM= 12 O 1a 1 0.572466398 0.326333276 0.723971718 ATOM= 13 O 1a 1 0.163514172 -0.001769191 0.390636403 ATOM= 14 H 1a 1 0.954493889 0.019561635 0.868482830 ATOM= 15 H 1a 1 0.099731540 0.727482319 0.677907267 ATOM= 16 H 1a 1 0.716594641 0.562455866 0.685535914 ATOM= 17 H 1a 1 -0.016297409 -0.135100925 0.261778503 -------------------------------------------------------------------------------- Cm 35 GPa job P1Cm 0022 Cell volume 221.724 Angstrom**3 Enthalpy -86.017 eV/f.u. SPGNAM= Cm CELEDG= 4.619087046 8.467235997 5.877902225 Angstroms CELANG= 90.000000000 105.317511233 90.000000000 degrees. ATOM= 1 Si 4b 1 0.058010449 0.331772130 -0.011734837 ATOM= 2 Al 4b 1 0.080868573 0.161604473 0.528955008 ATOM= 3 O 4b 1 -0.033310494 0.321892742 0.694961963 ATOM= 4 O 4b 1 0.725009674 0.338045246 0.022432127 ATOM= 5 O 2a .m. -0.265489191 0.000000000 0.019226850 ATOM= 6 O 4b 1 0.678269667 0.175689953 0.334607047 ATOM= 7 O 2a .m. 0.211432239 0.000000000 0.366529211 ATOM= 8 O 2a .m. -0.043440933 0.000000000 -0.333474270 ATOM= 9 H 4b 1 0.550400041 0.094838118 0.383387309 ATOM= 10 H 2a .m. 0.125359475 0.000000000 0.196133041 ATOM= 11 H 2a .m. -0.117993609 0.000000000 -0.193522191 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 40 GPa job P1Cm 0025 Cell volume 109.193 Angstrom**3 Enthalpy -82.520 eV/f.u. SPGNAM= P1 CELEDG= 4.843879671 4.590377606 5.857945624 Angstroms CELANG= 82.343550200 105.992782133 119.300162602 degrees. ATOM= 1 Si 1a 1 0.355862748 0.648377705 0.074452554 ATOM= 2 Si 1a 1 0.694958741 0.319222143 0.068847151 ATOM= 3 Al 1a 1 0.534376971 -0.003415800 0.531852591 ATOM= 4 Al 1a 1 0.173189067 0.311906455 0.534714375 ATOM= 5 O 1a 1 0.435436551 0.640508028 0.367239575 ATOM= 6 O 1a 1 0.801600770 0.308994138 0.365280450 ATOM= 7 O 1a 1 0.343094687 -0.004657686 0.036146897 ATOM= 8 O 1a 1 0.009235011 0.314654891 0.029680614 ATOM= 9 O 1a 1 0.695703483 0.674069811 0.054693055 ATOM= 10 O 1a 1 0.899438909 -0.032571635 0.700929521 ATOM= 11 O 1a 1 0.269093121 0.656962706 0.729572815 ATOM= 12 O 1a 1 0.573886564 0.326753068 0.725019061 ATOM= 13 O 1a 1 0.161578680 -0.005056689 0.391276335 ATOM= 14 H 1a 1 0.954806828 0.019689395 0.869652615 ATOM= 15 H 1a 1 0.098961050 0.728883067 0.676626292 ATOM= 16 H 1a 1 0.718150058 0.565625654 0.686226221 ATOM= 17 H 1a 1 -0.018582101 -0.136608924 0.260175147 -------------------------------------------------------------------------------- Cm 40 GPa job P1Cm 0026 Cell volume 217.522 Angstrom**3 Enthalpy -82.477 eV/f.u. SPGNAM= Cm CELEDG= 4.581473176 8.434649534 5.836317757 Angstroms CELANG= 90.000000000 105.317370608 90.000000000 degrees. ATOM= 1 Si 4b 1 0.058968174 0.331890494 -0.009905449 ATOM= 2 Al 4b 1 0.081589290 0.161391412 0.529422766 ATOM= 3 O 4b 1 -0.030857172 0.322872929 0.695061751 ATOM= 4 O 4b 1 0.722389343 0.339634740 0.021380185 ATOM= 5 O 2a .m. -0.262251805 0.000000000 0.020511226 ATOM= 6 O 4b 1 0.677917636 0.175678906 0.333463236 ATOM= 7 O 2a .m. 0.214173061 0.000000000 0.366506691 ATOM= 8 O 2a .m. -0.046606562 0.000000000 -0.334528976 ATOM= 9 H 4b 1 0.548768413 0.094632266 0.383345310 ATOM= 10 H 2a .m. 0.125973563 0.000000000 0.195027253 ATOM= 11 H 2a .m. -0.120477911 0.000000000 -0.192939146 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 45 GPa job P1Cm 0029 Cell volume 107.308 Angstrom**3 Enthalpy -79.044 eV/f.u. SPGNAM= P1 CELEDG= 4.818661788 4.558099173 5.826866950 Angstroms CELANG= 82.348282183 106.001664511 119.276512913 degrees. ATOM= 1 Si 1a 1 0.355473045 0.648100740 0.073260725 ATOM= 2 Si 1a 1 0.694672422 0.319267297 0.067769170 ATOM= 3 Al 1a 1 0.534765943 -0.003151721 0.531607540 ATOM= 4 Al 1a 1 0.173345217 0.311676308 0.534635131 ATOM= 5 O 1a 1 0.437525068 0.639778903 0.367244723 ATOM= 6 O 1a 1 0.802071563 0.311243546 0.365380524 ATOM= 7 O 1a 1 0.340564785 -0.004211392 0.036923810 ATOM= 8 O 1a 1 0.009280959 0.311208151 0.030534344 ATOM= 9 O 1a 1 0.697925884 0.677114910 0.053900085 ATOM= 10 O 1a 1 0.899470733 -0.034213416 0.701158887 ATOM= 11 O 1a 1 0.268569741 0.656539408 0.730523327 ATOM= 12 O 1a 1 0.575091765 0.327021865 0.725849504 ATOM= 13 O 1a 1 0.159786692 -0.008105173 0.391791779 ATOM= 14 H 1a 1 0.955089660 0.020348843 0.870507000 ATOM= 15 H 1a 1 0.098157093 0.730025220 0.675512224 ATOM= 16 H 1a 1 0.719677764 0.568678161 0.687064626 ATOM= 17 H 1a 1 -0.020667461 -0.137987002 0.258711023 -------------------------------------------------------------------------------- Cm 45 GPa job P1Cm 0030 Cell volume 213.754 Angstrom**3 Enthalpy -79.016 eV/f.u. SPGNAM= Cm CELEDG= 4.544424272 8.405129961 5.802110046 Angstroms CELANG= 90.000000000 105.310941588 90.000000000 degrees. ATOM= 1 Si 4b 1 0.059729506 0.332001112 -0.008506927 ATOM= 2 Al 4b 1 0.082244518 0.161213778 0.529816069 ATOM= 3 O 4b 1 -0.028444080 0.323766731 0.695245158 ATOM= 4 O 4b 1 0.719894186 0.341023696 0.020435913 ATOM= 5 O 2a .m. -0.259510436 0.000000000 0.021812231 ATOM= 6 O 4b 1 0.677709347 0.175755520 0.332666451 ATOM= 7 O 2a .m. 0.216925449 0.000000000 0.366604923 ATOM= 8 O 2a .m. -0.049313956 0.000000000 -0.335501409 ATOM= 9 H 4b 1 0.547124873 0.094435952 0.383141479 ATOM= 10 H 2a .m. 0.126522740 0.000000000 0.194226588 ATOM= 11 H 2a .m. -0.122780568 0.000000000 -0.192623018 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 50 GPa job P1Cm 0033 Cell volume 105.590 Angstrom**3 Enthalpy -75.636 eV/f.u. SPGNAM= P1 CELEDG= 4.794286196 4.528414450 5.799945942 Angstroms CELANG= 82.347847837 106.002619798 119.266344286 degrees. ATOM= 1 Si 1a 1 0.355133075 0.647800270 0.072350175 ATOM= 2 Si 1a 1 0.694375851 0.319193976 0.066925150 ATOM= 3 Al 1a 1 0.535084154 -0.002901042 0.531409065 ATOM= 4 Al 1a 1 0.173621404 0.311517430 0.534609048 ATOM= 5 O 1a 1 0.439556582 0.639192040 0.367262425 ATOM= 6 O 1a 1 0.802567771 0.313253840 0.365445269 ATOM= 7 O 1a 1 0.338193820 -0.003962009 0.037650291 ATOM= 8 O 1a 1 0.009273542 0.308063789 0.031276535 ATOM= 9 O 1a 1 0.699812690 0.679697870 0.053134682 ATOM= 10 O 1a 1 0.899496699 -0.035620588 0.701322710 ATOM= 11 O 1a 1 0.268088996 0.656147372 0.731278725 ATOM= 12 O 1a 1 0.576157453 0.327198931 0.726570145 ATOM= 13 O 1a 1 0.158137287 -0.010831557 0.392204292 ATOM= 14 H 1a 1 0.955351636 0.021260116 0.871172215 ATOM= 15 H 1a 1 0.097306200 0.730910658 0.674408119 ATOM= 16 H 1a 1 0.721212730 0.571603858 0.687968033 ATOM= 17 H 1a 1 -0.022578099 -0.139191048 0.257386977 -------------------------------------------------------------------------------- Cm 50 GPa job P1Cm 0034 Cell volume 210.338 Angstrom**3 Enthalpy -75.618 eV/f.u. SPGNAM= Cm CELEDG= 4.512943902 8.369111937 5.774340070 Angstroms CELANG= 90.000000000 105.324599974 90.000000000 degrees. ATOM= 1 Si 4b 1 0.060400988 0.332058875 -0.007431322 ATOM= 2 Al 4b 1 0.082715256 0.161125610 0.530135043 ATOM= 3 O 4b 1 -0.026435388 0.324615855 0.695449729 ATOM= 4 O 4b 1 0.717969809 0.342298219 0.019605437 ATOM= 5 O 2a .m. -0.256782704 0.000000000 0.023055228 ATOM= 6 O 4b 1 0.677480739 0.175849175 0.332035341 ATOM= 7 O 2a .m. 0.219198476 0.000000000 0.366707521 ATOM= 8 O 2a .m. -0.051676330 0.000000000 -0.336285926 ATOM= 9 H 4b 1 0.545493396 0.094190305 0.382840976 ATOM= 10 H 2a .m. 0.126839390 0.000000000 0.193604718 ATOM= 11 H 2a .m. -0.124462547 0.000000000 -0.192235526 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 55 GPa job P1Cm 0037 Cell volume 104.008 Angstrom**3 Enthalpy -72.282 eV/f.u. SPGNAM= P1 CELEDG= 4.770835556 4.501208127 5.774825100 Angstroms CELANG= 82.350324552 105.998362921 119.250516285 degrees. ATOM= 1 Si 1a 1 0.354853979 0.647522941 0.071580794 ATOM= 2 Si 1a 1 0.694098347 0.319037931 0.066213498 ATOM= 3 Al 1a 1 0.535341398 -0.002707640 0.531252290 ATOM= 4 Al 1a 1 0.173901759 0.311411176 0.534585234 ATOM= 5 O 1a 1 0.441486170 0.638702641 0.367296214 ATOM= 6 O 1a 1 0.802985265 0.315065328 0.365505761 ATOM= 7 O 1a 1 0.336074367 -0.003787920 0.038295835 ATOM= 8 O 1a 1 0.009345855 0.305236934 0.032032492 ATOM= 9 O 1a 1 0.701449120 0.681889632 0.052374665 ATOM= 10 O 1a 1 0.899567357 -0.036828900 0.701507321 ATOM= 11 O 1a 1 0.267579030 0.655763070 0.731887862 ATOM= 12 O 1a 1 0.577116785 0.327308767 0.727137392 ATOM= 13 O 1a 1 0.156613197 -0.013264234 0.392517313 ATOM= 14 H 1a 1 0.955644520 0.022266342 0.871798781 ATOM= 15 H 1a 1 0.096489651 0.731787668 0.673362000 ATOM= 16 H 1a 1 0.722685608 0.574315653 0.688777499 ATOM= 17 H 1a 1 -0.024437472 -0.140387438 0.256250055 -------------------------------------------------------------------------------- Cm 55 GPa job P1Cm 0038 Cell volume 207.168 Angstrom**3 Enthalpy -72.274 eV/f.u. SPGNAM= Cm CELEDG= 4.482342047 8.337145480 5.748294935 Angstroms CELANG= 90.000000000 105.332467270 90.000000000 degrees. ATOM= 1 Si 4b 1 0.060966681 0.332120745 -0.006504283 ATOM= 2 Al 4b 1 0.083179574 0.161036804 0.530411220 ATOM= 3 O 4b 1 -0.024451759 0.325413452 0.695635161 ATOM= 4 O 4b 1 0.716076229 0.343428108 0.018818448 ATOM= 5 O 2a .m. -0.254421413 0.000000000 0.024288690 ATOM= 6 O 4b 1 0.677314292 0.175972193 0.331510096 ATOM= 7 O 2a .m. 0.221376710 0.000000000 0.366793718 ATOM= 8 O 2a .m. -0.053753560 0.000000000 -0.336993807 ATOM= 9 H 4b 1 0.543976881 0.093966669 0.382584933 ATOM= 10 H 2a .m. 0.127082120 0.000000000 0.193021629 ATOM= 11 H 2a .m. -0.126036599 0.000000000 -0.191913722 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 60 GPa job P1Cm 0043 Cell volume 102.536 Angstrom**3 Enthalpy -68.978 eV/f.u. SPGNAM= P1 CELEDG= 4.747980382 4.475492617 5.751235348 Angstroms CELANG= 82.359427572 105.988773190 119.218143183 degrees. ATOM= 1 Si 1a 1 0.354607151 0.647276394 0.070906037 ATOM= 2 Si 1a 1 0.693839734 0.318818707 0.065617758 ATOM= 3 Al 1a 1 0.535551332 -0.002605826 0.531106641 ATOM= 4 Al 1a 1 0.174186413 0.311357583 0.534576788 ATOM= 5 O 1a 1 0.443298369 0.638207879 0.367331794 ATOM= 6 O 1a 1 0.803325931 0.316669017 0.365570559 ATOM= 7 O 1a 1 0.334178444 -0.003607347 0.038906495 ATOM= 8 O 1a 1 0.009486462 0.302715467 0.032735949 ATOM= 9 O 1a 1 0.702925336 0.683834269 0.051630874 ATOM= 10 O 1a 1 0.899685032 -0.037892383 0.701679648 ATOM= 11 O 1a 1 0.267056509 0.655407075 0.732411943 ATOM= 12 O 1a 1 0.577937264 0.327298008 0.727635332 ATOM= 13 O 1a 1 0.155188925 -0.015491868 0.392762998 ATOM= 14 H 1a 1 0.955966110 0.023413555 0.872365905 ATOM= 15 H 1a 1 0.095697254 0.732723738 0.672405539 ATOM= 16 H 1a 1 0.724046928 0.576713020 0.689531135 ATOM= 17 H 1a 1 -0.026177844 -0.141505576 0.255200042 -------------------------------------------------------------------------------- Cm 60 GPa job P1Cm 0044 Cell volume 204.221 Angstrom**3 Enthalpy -68.983 eV/f.u. SPGNAM= Cm CELEDG= 4.452955261 8.308451771 5.723984510 Angstroms CELANG= 90.000000000 105.345858733 90.000000000 degrees. ATOM= 1 Si 4b 1 0.061466067 0.332179058 -0.005688174 ATOM= 2 Al 4b 1 0.083622219 0.160949714 0.530666873 ATOM= 3 O 4b 1 -0.022505698 0.326153011 0.695815556 ATOM= 4 O 4b 1 0.714251695 0.344441498 0.018067448 ATOM= 5 O 2a .m. -0.252372345 0.000000000 0.025494506 ATOM= 6 O 4b 1 0.677185385 0.176122685 0.331072575 ATOM= 7 O 2a .m. 0.223452836 0.000000000 0.366888660 ATOM= 8 O 2a .m. -0.055591432 0.000000000 -0.337634948 ATOM= 9 H 4b 1 0.542533941 0.093760121 0.382328385 ATOM= 10 H 2a .m. 0.127238133 0.000000000 0.192486858 ATOM= 11 H 2a .m. -0.127463188 0.000000000 -0.191642471 -------------------------------------------------------------------------------- P1 65 GPa job P1Cm 0045 Cell volume 101.165 Angstrom**3 Enthalpy -65.725 eV/f.u. SPGNAM= P1 CELEDG= 4.727364723 4.452279127 5.728668841 Angstroms CELANG= 82.357112739 105.984292143 119.217736066 degrees. ATOM= 1 Si 1a 1 0.354355491 0.647000578 0.070322253 ATOM= 2 Si 1a 1 0.693535353 0.318579700 0.065054080 ATOM= 3 Al 1a 1 0.535774445 -0.002428768 0.530999561 ATOM= 4 Al 1a 1 0.174534532 0.311270743 0.534577466 ATOM= 5 O 1a 1 0.445080788 0.637855814 0.367397940 ATOM= 6 O 1a 1 0.803758597 0.318191061 0.365626004 ATOM= 7 O 1a 1 0.332337854 -0.003603821 0.039462480 ATOM= 8 O 1a 1 0.009517639 0.300298038 0.033455174 ATOM= 9 O 1a 1 0.704124425 0.685465943 0.050945571 ATOM= 10 O 1a 1 0.899760942 -0.038782154 0.701868616 ATOM= 11 O 1a 1 0.266573958 0.655007010 0.732861556 ATOM= 12 O 1a 1 0.578786495 0.327381677 0.728082296 ATOM= 13 O 1a 1 0.153871244 -0.017588449 0.393012339 ATOM= 14 H 1a 1 0.956300325 0.024746678 0.872914689 ATOM= 15 H 1a 1 0.094874117 0.733241174 0.671203331 ATOM= 16 H 1a 1 0.725468992 0.579314552 0.690346732 ATOM= 17 H 1a 1 -0.027847470 -0.142610912 0.254240883 -------------------------------------------------------------------------------- Cm 65 GPa job P1Cm 0046 Cell volume 201.474 Angstrom**3 Enthalpy -65.741 eV/f.u. SPGNAM= Cm CELEDG= 4.425321637 8.281850363 5.700930424 Angstroms CELANG= 90.000000000 105.361534688 90.000000000 degrees. ATOM= 1 Si 4b 1 0.061899248 0.332226279 -0.004959450 ATOM= 2 Al 4b 1 0.084050109 0.160868478 0.530896361 ATOM= 3 O 4b 1 -0.020642938 0.326834373 0.695980388 ATOM= 4 O 4b 1 0.712521829 0.345357310 0.017351135 ATOM= 5 O 2a .m. -0.250590728 0.000000000 0.026654414 ATOM= 6 O 4b 1 0.677087048 0.176289149 0.330705817 ATOM= 7 O 2a .m. 0.225388612 0.000000000 0.366968708 ATOM= 8 O 2a .m. -0.057213676 0.000000000 -0.338212115 ATOM= 9 H 4b 1 0.541208983 0.093564765 0.382112260 ATOM= 10 H 2a .m. 0.127371734 0.000000000 0.191955403 ATOM= 11 H 2a .m. -0.128835075 0.000000000 -0.191426169 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- P1 70 GPa job P1Cm 0052 Cell volume 99.877 Angstrom**3 Enthalpy -62.517 eV/f.u. SPGNAM= P1 CELEDG= 4.707193042 4.430635314 5.707535726 Angstroms CELANG= 82.348804068 105.983091966 119.214765270 degrees. ATOM= 1 Si 1a 1 0.354125224 0.646749505 0.069807741 ATOM= 2 Si 1a 1 0.693237734 0.318307249 0.064558031 ATOM= 3 Al 1a 1 0.535963624 -0.002289468 0.530903774 ATOM= 4 Al 1a 1 0.174903488 0.311216370 0.534596527 ATOM= 5 O 1a 1 0.446786607 0.637571034 0.367465996 ATOM= 6 O 1a 1 0.804142492 0.319602426 0.365679356 ATOM= 7 O 1a 1 0.330628557 -0.003644008 0.039974001 ATOM= 8 O 1a 1 0.009588543 0.298062628 0.034164744 ATOM= 9 O 1a 1 0.705209085 0.686901703 0.050285589 ATOM= 10 O 1a 1 0.899854124 -0.039555280 0.702060200 ATOM= 11 O 1a 1 0.266085953 0.654598957 0.733244532 ATOM= 12 O 1a 1 0.579588263 0.327420225 0.728478981 ATOM= 13 O 1a 1 0.152615834 -0.019499724 0.393227154 ATOM= 14 H 1a 1 0.956642173 0.026111042 0.873433779 ATOM= 15 H 1a 1 0.094051701 0.733689691 0.669943382 ATOM= 16 H 1a 1 0.726870377 0.581794920 0.691137220 ATOM= 17 H 1a 1 -0.029487221 -0.143695214 0.253399809 -------------------------------------------------------------------------------- Cm 70 GPa job P1Cm 0053 Cell volume 198.903 Angstrom**3 Enthalpy -62.547 eV/f.u. SPGNAM= Cm CELEDG= 4.399633551 8.256301888 5.678980985 Angstroms CELANG= 90.000000000 105.376115244 90.000000000 degrees. ATOM= 1 Si 4b 1 0.062288616 0.332261522 -0.004310034 ATOM= 2 Al 4b 1 0.084447325 0.160797814 0.531112297 ATOM= 3 O 4b 1 -0.018902661 0.327470039 0.696132539 ATOM= 4 O 4b 1 0.710924632 0.346197326 0.016657029 ATOM= 5 O 2a .m. -0.248986636 0.000000000 0.027768181 ATOM= 6 O 4b 1 0.676998632 0.176471064 0.330391178 ATOM= 7 O 2a .m. 0.227163734 0.000000000 0.367043636 ATOM= 8 O 2a .m. -0.058726247 0.000000149 -0.338748975 ATOM= 9 H 4b 1 0.540000415 0.093374970 0.381941240 ATOM= 10 H 2a .m. 0.127521028 0.000000000 0.191440885 ATOM= 11 H 2a .m. -0.130120296 0.000000000 -0.191227443 -------------------------------------------------------------------------------- P1 75 GPa job P1Cm 0054 Cell volume 98.669 Angstrom**3 Enthalpy -59.352 eV/f.u. SPGNAM= P1 CELEDG= 4.687961479 4.410664711 5.687448316 Angstroms CELANG= 82.344615637 105.977143621 119.221287529 degrees. ATOM= 1 Si 1a 1 0.353898082 0.646505828 0.069341231 ATOM= 2 Si 1a 1 0.692919926 0.318004914 0.064118471 ATOM= 3 Al 1a 1 0.536151093 -0.002149727 0.530837746 ATOM= 4 Al 1a 1 0.175316042 0.311188793 0.534622975 ATOM= 5 O 1a 1 0.448412789 0.637349529 0.367525779 ATOM= 6 O 1a 1 0.804542204 0.320912914 0.365732538 ATOM= 7 O 1a 1 0.328987166 -0.003771692 0.040467313 ATOM= 8 O 1a 1 0.009627458 0.295955600 0.034852927 ATOM= 9 O 1a 1 0.706155990 0.688127275 0.049667996 ATOM= 10 O 1a 1 0.899949865 -0.040211589 0.702245696 ATOM= 11 O 1a 1 0.265620361 0.654206319 0.733576190 ATOM= 12 O 1a 1 0.580346696 0.327468412 0.728838950 ATOM= 13 O 1a 1 0.151435714 -0.021303763 0.393441010 ATOM= 14 H 1a 1 0.956976355 0.027519728 0.873924262 ATOM= 15 H 1a 1 0.093251984 0.734046861 0.668570269 ATOM= 16 H 1a 1 0.728289744 0.584254863 0.691942956 ATOM= 17 H 1a 1 -0.031074496 -0.144768102 0.252660489 -------------------------------------------------------------------------------- Cm 75 GPa job P1Cm 0055 Cell volume 196.480 Angstrom**3 Enthalpy -59.390 eV/f.u. SPGNAM= Cm CELEDG= 4.375072362 8.232212704 5.658307064 Angstroms CELANG= 90.000000000 105.395151686 90.000000000 degrees. ATOM= 1 Si 4b 1 0.062638067 0.332287867 -0.003725990 ATOM= 2 Al 4b 1 0.084827455 0.160732115 0.531310817 ATOM= 3 O 4b 1 -0.017218677 0.328062083 0.696281679 ATOM= 4 O 4b 1 0.709392346 0.346973478 0.015988849 ATOM= 5 O 2a .m. -0.247559061 0.000000000 0.028859352 ATOM= 6 O 4b 1 0.676940693 0.176665080 0.330123285 ATOM= 7 O 2a .m. 0.228839538 0.000000000 0.367119768 ATOM= 8 O 2a .m. -0.060083765 0.000000000 -0.339239900 ATOM= 9 H 4b 1 0.538859487 0.093193174 0.381774902 ATOM= 10 H 2a .m. 0.127626298 0.000000000 0.190952880 ATOM= 11 H 2a .m. -0.131341168 0.000000000 -0.191074683 ====================================================