data_0.0018GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 1800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.910291 _cell_length_b 9.051420 _cell_length_c 5.330137 _cell_angle_alpha 89.863590 _cell_angle_beta 106.510419 _cell_angle_gamma 90.113806 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.117125 0.088197 0.145425 1.000 O2 0.617125 0.588197 0.145424 1.000 O3 0.883431 0.089540 0.353698 1.000 O4 0.383431 0.589539 0.353699 1.000 O5 0.882875 0.911803 0.854575 1.000 O6 0.382875 0.411803 0.854576 1.000 O7 0.116569 0.910460 0.646301 1.000 O8 0.616569 0.410461 0.646300 1.000 O9 0.362568 0.246925 0.320011 1.000 O10 0.862568 0.746926 0.320011 1.000 O11 0.636893 0.247541 0.178815 1.000 O12 0.136893 0.747541 0.178815 1.000 O13 0.637432 0.753074 0.679990 1.000 O14 0.137432 0.253074 0.679989 1.000 O15 0.363107 0.752460 0.821184 1.000 O16 0.863107 0.252460 0.821185 1.000 O17 0.348484 0.012648 1.007397 1.000 O18 0.848484 0.512648 1.007397 1.000 O19 0.651850 0.013061 0.491829 1.000 O20 0.151851 0.513061 0.491829 1.000 O21 0.651516 0.987352 -0.007397 1.000 O22 0.151516 0.487352 -0.007397 1.000 O23 0.348150 0.986939 0.508172 1.000 O24 0.848149 0.486939 0.508171 1.000 Mg1 0.000046 0.906697 0.250544 1.000 Mg2 0.500046 0.406696 0.250544 1.000 Mg3 -0.000046 0.093303 0.749456 1.000 Mg4 0.499954 0.593304 0.749456 1.000 Si1 0.286603 0.091865 0.236604 1.000 Si2 0.786602 0.591865 0.236604 1.000 Si3 0.713957 0.093317 0.262995 1.000 Si4 0.213957 0.593317 0.262995 1.000 Si5 0.713397 0.908134 0.763396 1.000 Si6 0.213398 0.408135 0.763396 1.000 Si7 0.286044 0.906683 0.737006 1.000 Si8 0.786043 0.406683 0.737005 1.000 Ca1 0.002972 0.298717 0.248158 1.000 Ca2 0.502972 0.798718 0.248158 1.000 Ca3 -0.002972 0.701282 0.751843 1.000 Ca4 0.497028 0.201282 0.751843 1.000 data_10.0006GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 10000600 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.639484 _cell_length_b 8.760315 _cell_length_c 5.175996 _cell_angle_alpha 90.002208 _cell_angle_beta 105.154850 _cell_angle_gamma 90.000173 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115682 0.090091 0.144023 1.000 O2 0.615681 0.590091 0.144023 1.000 O3 0.884318 0.090088 0.355968 1.000 O4 0.384318 0.590088 0.355968 1.000 O5 0.884318 0.909909 0.855977 1.000 O6 0.384318 0.409909 0.855977 1.000 O7 0.115683 0.909912 0.644032 1.000 O8 0.615681 0.409913 0.644031 1.000 O9 0.360235 0.253755 0.325782 1.000 O10 0.860234 0.753755 0.325781 1.000 O11 0.639771 0.253748 0.174250 1.000 O12 0.139771 0.753747 0.174250 1.000 O13 0.639766 0.746244 0.674219 1.000 O14 0.139765 0.246245 0.674217 1.000 O15 0.360230 0.746252 0.825752 1.000 O16 0.860229 0.246253 0.825750 1.000 O17 0.352696 0.022376 0.989690 1.000 O18 0.852695 0.522377 0.989689 1.000 O19 0.647309 0.022367 0.510316 1.000 O20 0.147309 0.522367 0.510315 1.000 O21 0.647304 0.977624 0.010310 1.000 O22 0.147304 0.477624 0.010310 1.000 O23 0.352691 0.977633 0.489684 1.000 O24 0.852690 0.477634 0.489684 1.000 Mg1 0.000002 0.909837 0.250003 1.000 Mg2 0.500001 0.409837 0.250003 1.000 Mg3 -0.000001 0.090163 0.749997 1.000 Mg4 0.499999 0.590163 0.749997 1.000 Si1 0.286585 0.095226 0.229506 1.000 Si2 0.786586 0.595228 0.229506 1.000 Si3 0.713415 0.095216 0.270503 1.000 Si4 0.213414 0.595217 0.270502 1.000 Si5 0.713416 0.904773 0.770495 1.000 Si6 0.213414 0.404772 0.770493 1.000 Si7 0.286585 0.904783 0.729498 1.000 Si8 0.786586 0.404784 0.729498 1.000 Ca1 -0.000009 0.304942 0.249994 1.000 Ca2 0.499992 0.804942 0.249995 1.000 Ca3 0.000008 0.695058 0.750006 1.000 Ca4 0.500008 0.195057 0.750006 1.000 data_10.9957GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 10995700 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.620075 _cell_length_b 8.736357 _cell_length_c 5.164860 _cell_angle_alpha 90.000633 _cell_angle_beta 105.091633 _cell_angle_gamma 89.999514 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115576 0.090193 0.143902 1.000 O2 0.615576 0.590193 0.143902 1.000 O3 0.884424 0.090191 0.356094 1.000 O4 0.384423 0.590191 0.356094 1.000 O5 0.884424 0.909807 0.856098 1.000 O6 0.384424 0.409807 0.856098 1.000 O7 0.115576 0.909809 0.643906 1.000 O8 0.615576 0.409809 0.643906 1.000 O9 0.359987 0.254323 0.326191 1.000 O10 0.859987 0.754323 0.326191 1.000 O11 0.640016 0.254318 0.173826 1.000 O12 0.140016 0.754318 0.173826 1.000 O13 0.640013 0.745677 0.673809 1.000 O14 0.140013 0.245677 0.673809 1.000 O15 0.359984 0.745681 0.826174 1.000 O16 0.859984 0.245682 0.826174 1.000 O17 0.353010 0.022819 0.989052 1.000 O18 0.853010 0.522819 0.989052 1.000 O19 0.646993 0.022813 0.510951 1.000 O20 0.146993 0.522813 0.510951 1.000 O21 0.646990 0.977181 0.010948 1.000 O22 0.146990 0.477181 0.010948 1.000 O23 0.353007 0.977187 0.489049 1.000 O24 0.853007 0.477187 0.489049 1.000 Mg1 0.000001 0.910022 0.250001 1.000 Mg2 0.500001 0.410022 0.250001 1.000 Mg3 -0.000001 0.089978 0.749999 1.000 Mg4 0.499999 0.589978 0.749999 1.000 Si1 0.286592 0.095409 0.229313 1.000 Si2 0.786591 0.595409 0.229313 1.000 Si3 0.713408 0.095404 0.270692 1.000 Si4 0.213408 0.595404 0.270692 1.000 Si5 0.713408 0.904591 0.770687 1.000 Si6 0.213409 0.404591 0.770687 1.000 Si7 0.286592 0.904596 0.729308 1.000 Si8 0.786592 0.404597 0.729308 1.000 Ca1 -0.000005 0.305253 0.249997 1.000 Ca2 0.499995 0.805253 0.249998 1.000 Ca3 0.000005 0.694747 0.750002 1.000 Ca4 0.500005 0.194747 0.750002 1.000 data_12.0004GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 12000400 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.601515 _cell_length_b 8.712647 _cell_length_c 5.154114 _cell_angle_alpha 90.000337 _cell_angle_beta 105.035629 _cell_angle_gamma 89.999665 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115470 0.090301 0.143783 1.000 O2 0.615471 0.590301 0.143784 1.000 O3 0.884531 0.090301 0.356218 1.000 O4 0.384531 0.590301 0.356218 1.000 O5 0.884531 0.909699 0.856217 1.000 O6 0.384530 0.409699 0.856217 1.000 O7 0.115469 0.909699 0.643782 1.000 O8 0.615468 0.409699 0.643782 1.000 O9 0.359739 0.254887 0.326600 1.000 O10 0.859739 0.754887 0.326600 1.000 O11 0.640261 0.254886 0.173400 1.000 O12 0.140261 0.754887 0.173399 1.000 O13 0.640261 0.745113 0.673400 1.000 O14 0.140261 0.245113 0.673400 1.000 O15 0.359739 0.745113 0.826600 1.000 O16 0.859739 0.245112 0.826600 1.000 O17 0.353307 0.023217 0.988523 1.000 O18 0.853307 0.523217 0.988523 1.000 O19 0.646693 0.023216 0.511480 1.000 O20 0.146693 0.523215 0.511480 1.000 O21 0.646693 0.976784 0.011479 1.000 O22 0.146693 0.476783 0.011477 1.000 O23 0.353307 0.976784 0.488521 1.000 O24 0.853307 0.476785 0.488518 1.000 Mg1 0.000000 0.910201 0.250000 1.000 Mg2 0.500000 0.410201 0.250000 1.000 Mg3 0.000000 0.089799 0.750000 1.000 Mg4 0.500000 0.589799 0.750000 1.000 Si1 0.286592 0.095591 0.229174 1.000 Si2 0.786591 0.595590 0.229174 1.000 Si3 0.713407 0.095593 0.270823 1.000 Si4 0.213408 0.595592 0.270823 1.000 Si5 0.713408 0.904409 0.770825 1.000 Si6 0.213408 0.404409 0.770826 1.000 Si7 0.286593 0.904407 0.729177 1.000 Si8 0.786592 0.404408 0.729177 1.000 Ca1 0.000000 0.305551 0.249999 1.000 Ca2 0.500000 0.805551 0.250000 1.000 Ca3 0.000000 0.694449 0.750001 1.000 Ca4 0.500000 0.194449 0.750001 1.000 data_12.9988GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 12998800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.583755 _cell_length_b 8.689661 _cell_length_c 5.143736 _cell_angle_alpha 89.999929 _cell_angle_beta 104.984345 _cell_angle_gamma 89.999776 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115363 0.090415 0.143665 1.000 O2 0.615363 0.590415 0.143666 1.000 O3 0.884638 0.090414 0.356336 1.000 O4 0.384637 0.590414 0.356335 1.000 O5 0.884637 0.909585 0.856335 1.000 O6 0.384637 0.409585 0.856334 1.000 O7 0.115362 0.909586 0.643664 1.000 O8 0.615363 0.409586 0.643665 1.000 O9 0.359493 0.255448 0.327008 1.000 O10 0.859493 0.755449 0.327008 1.000 O11 0.640506 0.255448 0.172993 1.000 O12 0.140505 0.755449 0.172992 1.000 O13 0.640507 0.744551 0.672992 1.000 O14 0.140507 0.244551 0.672992 1.000 O15 0.359494 0.744552 0.827007 1.000 O16 0.859495 0.244551 0.827008 1.000 O17 0.353588 0.023582 0.988076 1.000 O18 0.853589 0.523582 0.988076 1.000 O19 0.646411 0.023580 0.511923 1.000 O20 0.146411 0.523580 0.511923 1.000 O21 0.646412 0.976418 0.011924 1.000 O22 0.146411 0.476418 0.011924 1.000 O23 0.353589 0.976419 0.488077 1.000 O24 0.853589 0.476419 0.488077 1.000 Mg1 0.000000 0.910371 0.250000 1.000 Mg2 0.500000 0.410371 0.250000 1.000 Mg3 0.000000 0.089629 0.750000 1.000 Mg4 0.500000 0.589629 0.750000 1.000 Si1 0.286583 0.095777 0.229072 1.000 Si2 0.786583 0.595777 0.229072 1.000 Si3 0.713415 0.095772 0.270926 1.000 Si4 0.213416 0.595771 0.270927 1.000 Si5 0.713416 0.904223 0.770928 1.000 Si6 0.213417 0.404223 0.770928 1.000 Si7 0.286585 0.904228 0.729074 1.000 Si8 0.786584 0.404229 0.729073 1.000 Ca1 -0.000002 0.305838 0.250001 1.000 Ca2 0.499998 0.805838 0.250001 1.000 Ca3 0.000002 0.694162 0.749999 1.000 Ca4 0.500002 0.194162 0.749999 1.000 data_13.9952GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 13995200 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.566792 _cell_length_b 8.667107 _cell_length_c 5.133772 _cell_angle_alpha 89.999989 _cell_angle_beta 104.942239 _cell_angle_gamma 90.001832 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115249 0.090534 0.143548 1.000 O2 0.615249 0.590533 0.143548 1.000 O3 0.884750 0.090535 0.356449 1.000 O4 0.384750 0.590535 0.356449 1.000 O5 0.884751 0.909466 0.856452 1.000 O6 0.384751 0.409466 0.856452 1.000 O7 0.115250 0.909465 0.643551 1.000 O8 0.615250 0.409465 0.643551 1.000 O9 0.359246 0.256017 0.327409 1.000 O10 0.859246 0.756017 0.327409 1.000 O11 0.640758 0.256011 0.172604 1.000 O12 0.140758 0.756012 0.172604 1.000 O13 0.640754 0.743983 0.672591 1.000 O14 0.140754 0.243983 0.672591 1.000 O15 0.359242 0.743988 0.827396 1.000 O16 0.859242 0.243988 0.827396 1.000 O17 0.353859 0.023906 0.987735 1.000 O18 0.853859 0.523906 0.987735 1.000 O19 0.646144 0.023902 0.512272 1.000 O20 0.146144 0.523902 0.512272 1.000 O21 0.646141 0.976094 0.012265 1.000 O22 0.146141 0.476094 0.012265 1.000 O23 0.353856 0.976098 0.487728 1.000 O24 0.853856 0.476098 0.487728 1.000 Mg1 0.000000 0.910535 0.250001 1.000 Mg2 0.500000 0.410535 0.250001 1.000 Mg3 0.000000 0.089465 0.749999 1.000 Mg4 0.500000 0.589465 0.749999 1.000 Si1 0.286571 0.095953 0.229012 1.000 Si2 0.786571 0.595953 0.229012 1.000 Si3 0.713429 0.095957 0.270995 1.000 Si4 0.213429 0.595957 0.270995 1.000 Si5 0.713429 0.904047 0.770988 1.000 Si6 0.213429 0.404047 0.770988 1.000 Si7 0.286571 0.904042 0.729005 1.000 Si8 0.786571 0.404043 0.729005 1.000 Ca1 -0.000001 0.306115 0.249999 1.000 Ca2 0.499999 0.806115 0.249999 1.000 Ca3 0.000001 0.693885 0.750001 1.000 Ca4 0.500001 0.193885 0.750001 1.000 data_15.0009GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 15000900 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.550345 _cell_length_b 8.644816 _cell_length_c 5.123975 _cell_angle_alpha 90.000203 _cell_angle_beta 104.896161 _cell_angle_gamma 89.999768 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115150 0.090657 0.143425 1.000 O2 0.615149 0.590657 0.143424 1.000 O3 0.884849 0.090652 0.356572 1.000 O4 0.384849 0.590652 0.356572 1.000 O5 0.884850 0.909343 0.856575 1.000 O6 0.384851 0.409343 0.856576 1.000 O7 0.115151 0.909348 0.643428 1.000 O8 0.615151 0.409348 0.643428 1.000 O9 0.359005 0.256564 0.327820 1.000 O10 0.859005 0.756564 0.327820 1.000 O11 0.640995 0.256557 0.172189 1.000 O12 0.140995 0.756557 0.172189 1.000 O13 0.640995 0.743436 0.672180 1.000 O14 0.140995 0.243436 0.672180 1.000 O15 0.359005 0.743443 0.827811 1.000 O16 0.859005 0.243443 0.827811 1.000 O17 0.354114 0.024224 0.987399 1.000 O18 0.854114 0.524224 0.987399 1.000 O19 0.645887 0.024216 0.512603 1.000 O20 0.145887 0.524216 0.512603 1.000 O21 0.645886 0.975776 0.012601 1.000 O22 0.145886 0.475776 0.012601 1.000 O23 0.354113 0.975784 0.487397 1.000 O24 0.854113 0.475784 0.487397 1.000 Mg1 0.000002 0.910693 0.250001 1.000 Mg2 0.500002 0.410693 0.250001 1.000 Mg3 -0.000002 0.089307 0.749999 1.000 Mg4 0.499998 0.589307 0.749999 1.000 Si1 0.286556 0.096141 0.228965 1.000 Si2 0.786557 0.596141 0.228965 1.000 Si3 0.713443 0.096131 0.271037 1.000 Si4 0.213442 0.596131 0.271036 1.000 Si5 0.713444 0.903859 0.771035 1.000 Si6 0.213443 0.403859 0.771035 1.000 Si7 0.286557 0.903869 0.728963 1.000 Si8 0.786558 0.403869 0.728964 1.000 Ca1 -0.000006 0.306381 0.250000 1.000 Ca2 0.499994 0.806381 0.250000 1.000 Ca3 0.000006 0.693619 0.750000 1.000 Ca4 0.500006 0.193619 0.750000 1.000 data_15.9998GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 15999800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.534531 _cell_length_b 8.623094 _cell_length_c 5.114534 _cell_angle_alpha 90.000192 _cell_angle_beta 104.856651 _cell_angle_gamma 89.999872 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115046 0.090779 0.143306 1.000 O2 0.615046 0.590779 0.143306 1.000 O3 0.884953 0.090776 0.356694 1.000 O4 0.384953 0.590776 0.356694 1.000 O5 0.884954 0.909221 0.856694 1.000 O6 0.384954 0.409221 0.856694 1.000 O7 0.115047 0.909223 0.643306 1.000 O8 0.615047 0.409224 0.643306 1.000 O9 0.358764 0.257108 0.328219 1.000 O10 0.858764 0.757108 0.328219 1.000 O11 0.641236 0.257104 0.171785 1.000 O12 0.141236 0.757103 0.171785 1.000 O13 0.641236 0.742892 0.671781 1.000 O14 0.141236 0.242892 0.671781 1.000 O15 0.358764 0.742896 0.828215 1.000 O16 0.858764 0.242897 0.828215 1.000 O17 0.354361 0.024511 0.987130 1.000 O18 0.854361 0.524511 0.987130 1.000 O19 0.645640 0.024506 0.512871 1.000 O20 0.145640 0.524506 0.512871 1.000 O21 0.645639 0.975489 0.012870 1.000 O22 0.145639 0.475489 0.012870 1.000 O23 0.354360 0.975493 0.487129 1.000 O24 0.854360 0.475494 0.487129 1.000 Mg1 0.000001 0.910844 0.250000 1.000 Mg2 0.500001 0.410844 0.250000 1.000 Mg3 -0.000001 0.089156 0.750000 1.000 Mg4 0.499999 0.589156 0.750000 1.000 Si1 0.286539 0.096317 0.228943 1.000 Si2 0.786539 0.596317 0.228943 1.000 Si3 0.713460 0.096311 0.271058 1.000 Si4 0.213460 0.596311 0.271058 1.000 Si5 0.713461 0.903683 0.771057 1.000 Si6 0.213461 0.403683 0.771057 1.000 Si7 0.286540 0.903689 0.728942 1.000 Si8 0.786540 0.403689 0.728942 1.000 Ca1 -0.000003 0.306639 0.250001 1.000 Ca2 0.499997 0.806639 0.250001 1.000 Ca3 0.000003 0.693361 0.749999 1.000 Ca4 0.500003 0.193361 0.749999 1.000 data_17.0074GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 17007400 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.519245 _cell_length_b 8.601613 _cell_length_c 5.105317 _cell_angle_alpha 90.001698 _cell_angle_beta 104.821754 _cell_angle_gamma 90.000756 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114942 0.090905 0.143183 1.000 O2 0.614942 0.590905 0.143183 1.000 O3 0.885058 0.090901 0.356812 1.000 O4 0.385058 0.590901 0.356812 1.000 O5 0.885058 0.909095 0.856817 1.000 O6 0.385058 0.409095 0.856817 1.000 O7 0.114942 0.909099 0.643188 1.000 O8 0.614942 0.409099 0.643188 1.000 O9 0.358523 0.257653 0.328617 1.000 O10 0.858523 0.757653 0.328617 1.000 O11 0.641480 0.257644 0.171398 1.000 O12 0.141480 0.757644 0.171398 1.000 O13 0.641477 0.742347 0.671383 1.000 O14 0.141477 0.242347 0.671383 1.000 O15 0.358520 0.742355 0.828602 1.000 O16 0.858520 0.242356 0.828602 1.000 O17 0.354598 0.024775 0.986920 1.000 O18 0.854598 0.524775 0.986920 1.000 O19 0.645404 0.024767 0.513084 1.000 O20 0.145404 0.524767 0.513084 1.000 O21 0.645402 0.975225 0.013080 1.000 O22 0.145402 0.475225 0.013080 1.000 O23 0.354596 0.975233 0.486916 1.000 O24 0.854596 0.475233 0.486916 1.000 Mg1 0.000002 0.910991 0.250001 1.000 Mg2 0.500002 0.410991 0.250001 1.000 Mg3 -0.000002 0.089009 0.749999 1.000 Mg4 0.499998 0.589009 0.749999 1.000 Si1 0.286517 0.096492 0.228945 1.000 Si2 0.786518 0.596493 0.228945 1.000 Si3 0.713481 0.096487 0.271056 1.000 Si4 0.213480 0.596487 0.271055 1.000 Si5 0.713483 0.903508 0.771055 1.000 Si6 0.213482 0.403507 0.771054 1.000 Si7 0.286519 0.903513 0.728945 1.000 Si8 0.786520 0.403513 0.728945 1.000 Ca1 -0.000006 0.306888 0.249998 1.000 Ca2 0.499994 0.806888 0.249998 1.000 Ca3 0.000006 0.693112 0.750002 1.000 Ca4 0.500006 0.193112 0.750002 1.000 data_17.9980GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 17998000 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.504302 _cell_length_b 8.581183 _cell_length_c 5.096442 _cell_angle_alpha 89.999948 _cell_angle_beta 104.788242 _cell_angle_gamma 89.999696 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114840 0.091025 0.143058 1.000 O2 0.614840 0.591025 0.143058 1.000 O3 0.885160 0.091020 0.356926 1.000 O4 0.385159 0.591020 0.356926 1.000 O5 0.885160 0.908975 0.856942 1.000 O6 0.385160 0.408975 0.856942 1.000 O7 0.114840 0.908980 0.643074 1.000 O8 0.614840 0.408980 0.643074 1.000 O9 0.358282 0.258184 0.328993 1.000 O10 0.858282 0.758184 0.328992 1.000 O11 0.641721 0.258176 0.171041 1.000 O12 0.141721 0.758176 0.171040 1.000 O13 0.641718 0.741816 0.671008 1.000 O14 0.141718 0.241816 0.671007 1.000 O15 0.358279 0.741824 0.828960 1.000 O16 0.858279 0.241824 0.828959 1.000 O17 0.354830 0.025014 0.986747 1.000 O18 0.854830 0.525014 0.986747 1.000 O19 0.645173 0.025004 0.513258 1.000 O20 0.145173 0.525005 0.513258 1.000 O21 0.645170 0.974986 0.013253 1.000 O22 0.145170 0.474986 0.013253 1.000 O23 0.354827 0.974995 0.486742 1.000 O24 0.854827 0.474996 0.486742 1.000 Mg1 0.000001 0.911130 0.250005 1.000 Mg2 0.500001 0.411130 0.250005 1.000 Mg3 -0.000001 0.088870 0.749995 1.000 Mg4 0.499999 0.588870 0.749995 1.000 Si1 0.286499 0.096666 0.228960 1.000 Si2 0.786499 0.596666 0.228960 1.000 Si3 0.713501 0.096656 0.271047 1.000 Si4 0.213501 0.596656 0.271047 1.000 Si5 0.713501 0.903334 0.771040 1.000 Si6 0.213501 0.403334 0.771040 1.000 Si7 0.286499 0.903344 0.728954 1.000 Si8 0.786498 0.403344 0.728953 1.000 Ca1 -0.000010 0.307119 0.249990 1.000 Ca2 0.499990 0.807119 0.249990 1.000 Ca3 0.000010 0.692881 0.750010 1.000 Ca4 0.500010 0.192881 0.750010 1.000 data_19.0008GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 19000800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.490311 _cell_length_b 8.560085 _cell_length_c 5.087709 _cell_angle_alpha 89.999865 _cell_angle_beta 104.754644 _cell_angle_gamma 89.999801 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114726 0.091176 0.142918 1.000 O2 0.614728 0.591176 0.142920 1.000 O3 0.885273 0.091176 0.357081 1.000 O4 0.385273 0.591176 0.357081 1.000 O5 0.885276 0.908824 0.857083 1.000 O6 0.385272 0.408823 0.857080 1.000 O7 0.114726 0.908824 0.642918 1.000 O8 0.614724 0.408824 0.642917 1.000 O9 0.358039 0.258714 0.329385 1.000 O10 0.858039 0.758714 0.329385 1.000 O11 0.641962 0.258714 0.170615 1.000 O12 0.141962 0.758715 0.170615 1.000 O13 0.641963 0.741288 0.670617 1.000 O14 0.141961 0.241287 0.670615 1.000 O15 0.358037 0.741285 0.829385 1.000 O16 0.858038 0.241284 0.829386 1.000 O17 0.355024 0.025244 0.986581 1.000 O18 0.855024 0.525245 0.986582 1.000 O19 0.644977 0.025244 0.513422 1.000 O20 0.144976 0.525243 0.513423 1.000 O21 0.644976 0.974756 0.013421 1.000 O22 0.144976 0.474755 0.013419 1.000 O23 0.355023 0.974755 0.486578 1.000 O24 0.855024 0.474758 0.486575 1.000 Mg1 0.000000 0.911269 0.250000 1.000 Mg2 0.500000 0.411269 0.250000 1.000 Mg3 0.000000 0.088731 0.750001 1.000 Mg4 0.500000 0.588731 0.750000 1.000 Si1 0.286455 0.096844 0.228974 1.000 Si2 0.786453 0.596844 0.228973 1.000 Si3 0.713547 0.096847 0.271028 1.000 Si4 0.213547 0.596847 0.271026 1.000 Si5 0.713543 0.903152 0.771022 1.000 Si6 0.213547 0.403155 0.771026 1.000 Si7 0.286455 0.903152 0.728973 1.000 Si8 0.786454 0.403154 0.728974 1.000 Ca1 0.000000 0.307388 0.249999 1.000 Ca2 0.500000 0.807388 0.250000 1.000 Ca3 0.000000 0.692612 0.750000 1.000 Ca4 0.500000 0.192612 0.750000 1.000 data_1.0000GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 1000000 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.875861 _cell_length_b 9.012376 _cell_length_c 5.308481 _cell_angle_alpha 90.000172 _cell_angle_beta 106.239525 _cell_angle_gamma 89.999856 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116620 0.089264 0.145626 1.000 O2 0.616621 0.589264 0.145626 1.000 O3 0.883379 0.089263 0.354374 1.000 O4 0.383379 0.589263 0.354374 1.000 O5 0.883380 0.910735 0.854374 1.000 O6 0.383379 0.410736 0.854374 1.000 O7 0.116621 0.910737 0.645626 1.000 O8 0.616621 0.410737 0.645626 1.000 O9 0.362572 0.248014 0.321625 1.000 O10 0.862572 0.748014 0.321625 1.000 O11 0.637429 0.248013 0.178377 1.000 O12 0.137429 0.748013 0.178377 1.000 O13 0.637429 0.751986 0.678375 1.000 O14 0.137428 0.251986 0.678375 1.000 O15 0.362571 0.751986 0.821623 1.000 O16 0.862571 0.251987 0.821623 1.000 O17 0.348749 0.014736 1.004149 1.000 O18 0.848750 0.514735 1.004150 1.000 O19 0.651250 0.014735 0.495851 1.000 O20 0.151250 0.514735 0.495851 1.000 O21 0.651251 0.985264 -0.004149 1.000 O22 0.151250 0.485265 -0.004150 1.000 O23 0.348750 0.985265 0.504148 1.000 O24 0.848750 0.485265 0.504149 1.000 Mg1 0.000000 0.907216 0.249999 1.000 Mg2 0.500000 0.407216 0.249999 1.000 Mg3 0.000000 0.092784 0.750001 1.000 Mg4 0.500000 0.592784 0.750000 1.000 Si1 0.286164 0.093083 0.235442 1.000 Si2 0.786164 0.593082 0.235442 1.000 Si3 0.713835 0.093081 0.264559 1.000 Si4 0.213835 0.593081 0.264559 1.000 Si5 0.713836 0.906917 0.764559 1.000 Si6 0.213836 0.406918 0.764559 1.000 Si7 0.286165 0.906919 0.735441 1.000 Si8 0.786165 0.406919 0.735441 1.000 Ca1 -0.000003 0.300728 0.250002 1.000 Ca2 0.499997 0.800728 0.250001 1.000 Ca3 0.000003 0.699272 0.749998 1.000 Ca4 0.500003 0.199272 0.749998 1.000 data_20.0012GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 20001200 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.476100 _cell_length_b 8.540093 _cell_length_c 5.079285 _cell_angle_alpha 90.000230 _cell_angle_beta 104.724990 _cell_angle_gamma 89.999662 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114646 0.091279 0.142808 1.000 O2 0.614646 0.591279 0.142808 1.000 O3 0.885354 0.091277 0.357191 1.000 O4 0.385354 0.591277 0.357191 1.000 O5 0.885354 0.908720 0.857192 1.000 O6 0.385354 0.408720 0.857192 1.000 O7 0.114646 0.908723 0.642809 1.000 O8 0.614646 0.408723 0.642809 1.000 O9 0.357809 0.259229 0.329793 1.000 O10 0.857809 0.759229 0.329793 1.000 O11 0.642192 0.259224 0.170212 1.000 O12 0.142192 0.759224 0.170212 1.000 O13 0.642191 0.740771 0.670207 1.000 O14 0.142191 0.240771 0.670207 1.000 O15 0.357808 0.740776 0.829788 1.000 O16 0.857808 0.240776 0.829788 1.000 O17 0.355264 0.025487 0.986478 1.000 O18 0.855264 0.525487 0.986478 1.000 O19 0.644737 0.025482 0.513524 1.000 O20 0.144737 0.525482 0.513524 1.000 O21 0.644736 0.974513 0.013522 1.000 O22 0.144736 0.474513 0.013522 1.000 O23 0.355263 0.974518 0.486476 1.000 O24 0.855263 0.474518 0.486476 1.000 Mg1 0.000001 0.911397 0.250000 1.000 Mg2 0.500001 0.411397 0.250000 1.000 Mg3 -0.000001 0.088603 0.750000 1.000 Mg4 0.499999 0.588603 0.750000 1.000 Si1 0.286453 0.097002 0.229056 1.000 Si2 0.786453 0.597002 0.229056 1.000 Si3 0.713546 0.096996 0.270945 1.000 Si4 0.213546 0.596996 0.270945 1.000 Si5 0.713547 0.902998 0.770944 1.000 Si6 0.213547 0.402998 0.770944 1.000 Si7 0.286454 0.903004 0.729055 1.000 Si8 0.786454 0.403004 0.729055 1.000 Ca1 -0.000004 0.307581 0.250001 1.000 Ca2 0.499996 0.807581 0.250001 1.000 Ca3 0.000004 0.692419 0.749999 1.000 Ca4 0.500004 0.192419 0.749999 1.000 data_20.9997GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 20999700 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.462562 _cell_length_b 8.520287 _cell_length_c 5.071027 _cell_angle_alpha 90.000226 _cell_angle_beta 104.696764 _cell_angle_gamma 90.000078 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114549 0.091406 0.142679 1.000 O2 0.614549 0.591406 0.142679 1.000 O3 0.885450 0.091404 0.357320 1.000 O4 0.385450 0.591404 0.357320 1.000 O5 0.885450 0.908594 0.857321 1.000 O6 0.385450 0.408594 0.857321 1.000 O7 0.114550 0.908596 0.642680 1.000 O8 0.614550 0.408596 0.642680 1.000 O9 0.357573 0.259742 0.330186 1.000 O10 0.857573 0.759742 0.330186 1.000 O11 0.642427 0.259738 0.169819 1.000 O12 0.142427 0.759738 0.169819 1.000 O13 0.642427 0.740258 0.669814 1.000 O14 0.142427 0.240258 0.669813 1.000 O15 0.357573 0.740262 0.830181 1.000 O16 0.857573 0.240262 0.830181 1.000 O17 0.355471 0.025700 0.986394 1.000 O18 0.855471 0.525700 0.986394 1.000 O19 0.644529 0.025695 0.513608 1.000 O20 0.144529 0.525695 0.513608 1.000 O21 0.644528 0.974300 0.013606 1.000 O22 0.144529 0.474300 0.013606 1.000 O23 0.355471 0.974305 0.486393 1.000 O24 0.855471 0.474305 0.486392 1.000 Mg1 0.000001 0.911522 0.250000 1.000 Mg2 0.500001 0.411522 0.250000 1.000 Mg3 -0.000001 0.088478 0.750000 1.000 Mg4 0.499999 0.588478 0.750000 1.000 Si1 0.286427 0.097165 0.229127 1.000 Si2 0.786427 0.597165 0.229127 1.000 Si3 0.713572 0.097160 0.270873 1.000 Si4 0.213572 0.597159 0.270873 1.000 Si5 0.713573 0.902835 0.770873 1.000 Si6 0.213573 0.402835 0.770873 1.000 Si7 0.286428 0.902840 0.729127 1.000 Si8 0.786428 0.402840 0.729127 1.000 Ca1 -0.000003 0.307799 0.250000 1.000 Ca2 0.499997 0.807799 0.250000 1.000 Ca3 0.000003 0.692201 0.750000 1.000 Ca4 0.500003 0.192201 0.750000 1.000 data_21.9986GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 21998600 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.449550 _cell_length_b 8.500552 _cell_length_c 5.063022 _cell_angle_alpha 89.999839 _cell_angle_beta 104.670937 _cell_angle_gamma 89.999265 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114448 0.091544 0.142558 1.000 O2 0.614446 0.591542 0.142557 1.000 O3 0.885552 0.091543 0.357442 1.000 O4 0.385554 0.591542 0.357443 1.000 O5 0.885552 0.908456 0.857442 1.000 O6 0.385554 0.408458 0.857443 1.000 O7 0.114447 0.908457 0.642558 1.000 O8 0.614446 0.408459 0.642557 1.000 O9 0.357329 0.260266 0.330593 1.000 O10 0.857328 0.760264 0.330593 1.000 O11 0.642671 0.260266 0.169408 1.000 O12 0.142672 0.760265 0.169408 1.000 O13 0.642670 0.739734 0.669407 1.000 O14 0.142672 0.239736 0.669408 1.000 O15 0.357328 0.739735 0.830592 1.000 O16 0.857327 0.239736 0.830592 1.000 O17 0.355668 0.025873 0.986438 1.000 O18 0.855667 0.525873 0.986438 1.000 O19 0.644331 0.025872 0.513561 1.000 O20 0.144333 0.525873 0.513562 1.000 O21 0.644331 0.974127 0.013562 1.000 O22 0.144333 0.474127 0.013562 1.000 O23 0.355668 0.974127 0.486439 1.000 O24 0.855667 0.474127 0.486438 1.000 Mg1 0.000000 0.911640 0.250000 1.000 Mg2 0.500000 0.411640 0.250000 1.000 Mg3 0.000000 0.088360 0.750000 1.000 Mg4 0.500000 0.588360 0.750000 1.000 Si1 0.286389 0.097329 0.229279 1.000 Si2 0.786390 0.597329 0.229279 1.000 Si3 0.713611 0.097328 0.270722 1.000 Si4 0.213610 0.597329 0.270722 1.000 Si5 0.713611 0.902671 0.770721 1.000 Si6 0.213610 0.402670 0.770720 1.000 Si7 0.286390 0.902671 0.729278 1.000 Si8 0.786390 0.402671 0.729279 1.000 Ca1 0.000000 0.308026 0.250000 1.000 Ca2 0.500000 0.808023 0.250000 1.000 Ca3 0.000001 0.691973 0.750000 1.000 Ca4 0.500000 0.191976 0.750000 1.000 data_23.0017GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 23001700 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.436522 _cell_length_b 8.481543 _cell_length_c 5.055051 _cell_angle_alpha 90.000675 _cell_angle_beta 104.643861 _cell_angle_gamma 89.999834 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114359 0.091665 0.142413 1.000 O2 0.614358 0.591665 0.142412 1.000 O3 0.885638 0.091658 0.357585 1.000 O4 0.385639 0.591658 0.357586 1.000 O5 0.885641 0.908335 0.857587 1.000 O6 0.385642 0.408335 0.857588 1.000 O7 0.114362 0.908342 0.642415 1.000 O8 0.614361 0.408342 0.642414 1.000 O9 0.357109 0.260755 0.330983 1.000 O10 0.857108 0.760754 0.330982 1.000 O11 0.642891 0.260741 0.169028 1.000 O12 0.142892 0.760740 0.169029 1.000 O13 0.642891 0.739245 0.669017 1.000 O14 0.142892 0.239246 0.669018 1.000 O15 0.357109 0.739259 0.830972 1.000 O16 0.857108 0.239260 0.830971 1.000 O17 0.355865 0.026106 0.986303 1.000 O18 0.855863 0.526106 0.986301 1.000 O19 0.644137 0.026091 0.513702 1.000 O20 0.144139 0.526091 0.513703 1.000 O21 0.644135 0.973894 0.013697 1.000 O22 0.144137 0.473894 0.013698 1.000 O23 0.355863 0.973909 0.486298 1.000 O24 0.855861 0.473909 0.486297 1.000 Mg1 0.000003 0.911756 0.249999 1.000 Mg2 0.500003 0.411757 0.249999 1.000 Mg3 -0.000003 0.088244 0.750001 1.000 Mg4 0.499997 0.588243 0.750001 1.000 Si1 0.286369 0.097492 0.229319 1.000 Si2 0.786367 0.597492 0.229318 1.000 Si3 0.713628 0.097474 0.270682 1.000 Si4 0.213629 0.597474 0.270683 1.000 Si5 0.713631 0.902508 0.770681 1.000 Si6 0.213633 0.402508 0.770682 1.000 Si7 0.286372 0.902526 0.729318 1.000 Si8 0.786371 0.402526 0.729317 1.000 Ca1 -0.000011 0.308227 0.250004 1.000 Ca2 0.499989 0.808226 0.250004 1.000 Ca3 0.000011 0.691773 0.749996 1.000 Ca4 0.500011 0.191774 0.749996 1.000 data_24.0010GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 24001000 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.424145 _cell_length_b 8.462535 _cell_length_c 5.047346 _cell_angle_alpha 90.000433 _cell_angle_beta 104.619595 _cell_angle_gamma 89.999740 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114266 0.091792 0.142280 1.000 O2 0.614265 0.591792 0.142280 1.000 O3 0.885734 0.091792 0.357719 1.000 O4 0.385734 0.591792 0.357718 1.000 O5 0.885734 0.908208 0.857719 1.000 O6 0.385734 0.408207 0.857720 1.000 O7 0.114266 0.908208 0.642281 1.000 O8 0.614266 0.408208 0.642282 1.000 O9 0.356876 0.261248 0.331372 1.000 O10 0.856874 0.761249 0.331372 1.000 O11 0.643125 0.261248 0.168631 1.000 O12 0.143124 0.761247 0.168631 1.000 O13 0.643124 0.738752 0.668629 1.000 O14 0.143125 0.238751 0.668627 1.000 O15 0.356875 0.738752 0.831369 1.000 O16 0.856876 0.238754 0.831368 1.000 O17 0.356049 0.026279 0.986306 1.000 O18 0.856048 0.526280 0.986307 1.000 O19 0.643952 0.026278 0.513694 1.000 O20 0.143952 0.526278 0.513693 1.000 O21 0.643952 0.973721 0.013693 1.000 O22 0.143951 0.473720 0.013693 1.000 O23 0.356048 0.973721 0.486306 1.000 O24 0.856048 0.473723 0.486306 1.000 Mg1 0.000000 0.911867 0.250000 1.000 Mg2 0.500000 0.411867 0.250000 1.000 Mg3 0.000000 0.088133 0.750000 1.000 Mg4 0.500000 0.588133 0.750000 1.000 Si1 0.286335 0.097640 0.229442 1.000 Si2 0.786336 0.597642 0.229442 1.000 Si3 0.713665 0.097639 0.270560 1.000 Si4 0.213663 0.597639 0.270558 1.000 Si5 0.713665 0.902359 0.770559 1.000 Si6 0.213664 0.402358 0.770557 1.000 Si7 0.286335 0.902361 0.729441 1.000 Si8 0.786337 0.402362 0.729442 1.000 Ca1 -0.000001 0.308435 0.249999 1.000 Ca2 0.499999 0.808435 0.249999 1.000 Ca3 0.000001 0.691565 0.750000 1.000 Ca4 0.500001 0.191565 0.750001 1.000 data_24.9966GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 24996600 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.412052 _cell_length_b 8.443944 _cell_length_c 5.039797 _cell_angle_alpha 90.000916 _cell_angle_beta 104.596078 _cell_angle_gamma 89.999642 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.114172 0.091927 0.142140 1.000 O2 0.614172 0.591927 0.142140 1.000 O3 0.885827 0.091921 0.357855 1.000 O4 0.385826 0.591921 0.357855 1.000 O5 0.885827 0.908073 0.857860 1.000 O6 0.385828 0.408073 0.857860 1.000 O7 0.114173 0.908079 0.642145 1.000 O8 0.614174 0.408079 0.642145 1.000 O9 0.356648 0.261743 0.331774 1.000 O10 0.856649 0.761743 0.331774 1.000 O11 0.643353 0.261731 0.168245 1.000 O12 0.143353 0.761731 0.168244 1.000 O13 0.643351 0.738256 0.668226 1.000 O14 0.143351 0.238257 0.668226 1.000 O15 0.356647 0.738269 0.831755 1.000 O16 0.856647 0.238269 0.831755 1.000 O17 0.356228 0.026470 0.986303 1.000 O18 0.856228 0.526470 0.986304 1.000 O19 0.643775 0.026456 0.513702 1.000 O20 0.143775 0.526456 0.513702 1.000 O21 0.643772 0.973529 0.013696 1.000 O22 0.143771 0.473530 0.013696 1.000 O23 0.356225 0.973544 0.486298 1.000 O24 0.856225 0.473544 0.486298 1.000 Mg1 0.000003 0.911975 0.250001 1.000 Mg2 0.500003 0.411974 0.250001 1.000 Mg3 -0.000004 0.088025 0.749999 1.000 Mg4 0.499996 0.588025 0.749999 1.000 Si1 0.286300 0.097806 0.229559 1.000 Si2 0.786301 0.597806 0.229560 1.000 Si3 0.713698 0.097789 0.270443 1.000 Si4 0.213698 0.597789 0.270443 1.000 Si5 0.713701 0.902195 0.770441 1.000 Si6 0.213699 0.402194 0.770440 1.000 Si7 0.286303 0.902211 0.729557 1.000 Si8 0.786303 0.402211 0.729558 1.000 Ca1 -0.000010 0.308644 0.250000 1.000 Ca2 0.499990 0.808644 0.250000 1.000 Ca3 0.000010 0.691356 0.750000 1.000 Ca4 0.500010 0.191356 0.750000 1.000 data_1.9964GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 1996400 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.841666 _cell_length_b 8.979630 _cell_length_c 5.290651 _cell_angle_alpha 90.000044 _cell_angle_beta 106.057223 _cell_angle_gamma 89.998592 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116526 0.089337 0.145456 1.000 O2 0.616525 0.589337 0.145456 1.000 O3 0.883474 0.089336 0.354548 1.000 O4 0.383474 0.589336 0.354548 1.000 O5 0.883474 0.910663 0.854544 1.000 O6 0.383475 0.410663 0.854544 1.000 O7 0.116526 0.910664 0.645452 1.000 O8 0.616526 0.410664 0.645452 1.000 O9 0.362281 0.248781 0.322215 1.000 O10 0.862281 0.748780 0.322215 1.000 O11 0.637717 0.248781 0.177781 1.000 O12 0.137717 0.748781 0.177781 1.000 O13 0.637719 0.751219 0.677785 1.000 O14 0.137719 0.251219 0.677785 1.000 O15 0.362283 0.751219 0.822219 1.000 O16 0.862283 0.251219 0.822219 1.000 O17 0.349365 0.015980 1.001825 1.000 O18 0.849365 0.515980 1.001825 1.000 O19 0.650634 0.015981 0.498176 1.000 O20 0.150634 0.515981 0.498176 1.000 O21 0.650635 0.984020 -0.001825 1.000 O22 0.150635 0.484020 -0.001825 1.000 O23 0.349366 0.984019 0.501824 1.000 O24 0.849366 0.484019 0.501824 1.000 Mg1 -0.000001 0.907648 0.249999 1.000 Mg2 0.499999 0.407648 0.249999 1.000 Mg3 0.000001 0.092352 0.750002 1.000 Mg4 0.500001 0.592352 0.750001 1.000 Si1 0.286269 0.093372 0.234557 1.000 Si2 0.786269 0.593373 0.234557 1.000 Si3 0.713729 0.093371 0.265442 1.000 Si4 0.213729 0.593372 0.265441 1.000 Si5 0.713731 0.906628 0.765443 1.000 Si6 0.213731 0.406627 0.765443 1.000 Si7 0.286271 0.906628 0.734558 1.000 Si8 0.786271 0.406628 0.734559 1.000 Ca1 -0.000002 0.301349 0.250005 1.000 Ca2 0.499998 0.801349 0.250005 1.000 Ca3 0.000002 0.698651 0.749995 1.000 Ca4 0.500002 0.198651 0.749995 1.000 data_2.9935GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 2993500 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.810293 _cell_length_b 8.948207 _cell_length_c 5.273772 _cell_angle_alpha 89.998580 _cell_angle_beta 105.892112 _cell_angle_gamma 89.997850 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116428 0.089416 0.145269 1.000 O2 0.616428 0.589416 0.145269 1.000 O3 0.883571 0.089422 0.354736 1.000 O4 0.383571 0.589422 0.354735 1.000 O5 0.883572 0.910584 0.854731 1.000 O6 0.383572 0.410584 0.854731 1.000 O7 0.116429 0.910578 0.645264 1.000 O8 0.616429 0.410578 0.645264 1.000 O9 0.362002 0.249495 0.322749 1.000 O10 0.862002 0.749495 0.322749 1.000 O11 0.637993 0.249501 0.177240 1.000 O12 0.137993 0.749501 0.177240 1.000 O13 0.637998 0.750505 0.677251 1.000 O14 0.137998 0.250505 0.677251 1.000 O15 0.362007 0.750499 0.822760 1.000 O16 0.862007 0.250499 0.822760 1.000 O17 0.349910 0.017096 0.999686 1.000 O18 0.849910 0.517096 0.999686 1.000 O19 0.650090 0.017102 0.500313 1.000 O20 0.150090 0.517102 0.500313 1.000 O21 0.650090 0.982904 0.000314 1.000 O22 0.150090 0.482904 0.000314 1.000 O23 0.349910 0.982898 0.499687 1.000 O24 0.849910 0.482898 0.499687 1.000 Mg1 -0.000002 0.908027 0.250000 1.000 Mg2 0.499998 0.408027 0.250000 1.000 Mg3 0.000001 0.091973 0.750000 1.000 Mg4 0.500001 0.591973 0.750000 1.000 Si1 0.286351 0.093646 0.233709 1.000 Si2 0.786351 0.593646 0.233709 1.000 Si3 0.713649 0.093652 0.266290 1.000 Si4 0.213649 0.593652 0.266290 1.000 Si5 0.713649 0.906354 0.766291 1.000 Si6 0.213649 0.406354 0.766291 1.000 Si7 0.286351 0.906348 0.733710 1.000 Si8 0.786351 0.406348 0.733710 1.000 Ca1 0.000008 0.301922 0.250002 1.000 Ca2 0.500008 0.801922 0.250002 1.000 Ca3 -0.000008 0.698078 0.749998 1.000 Ca4 0.499992 0.198078 0.749998 1.000 data_3.9988GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 3998800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.780898 _cell_length_b 8.917933 _cell_length_c 5.257156 _cell_angle_alpha 90.000283 _cell_angle_beta 105.738800 _cell_angle_gamma 90.002553 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116310 0.089523 0.145040 1.000 O2 0.616312 0.589524 0.145041 1.000 O3 0.883690 0.089525 0.354958 1.000 O4 0.383689 0.589525 0.354958 1.000 O5 0.883688 0.910476 0.854959 1.000 O6 0.383689 0.410477 0.854960 1.000 O7 0.116311 0.910475 0.645042 1.000 O8 0.616309 0.410475 0.645041 1.000 O9 0.361743 0.250167 0.323266 1.000 O10 0.861745 0.750172 0.323268 1.000 O11 0.638259 0.250172 0.176730 1.000 O12 0.138257 0.750174 0.176729 1.000 O13 0.638255 0.749829 0.676732 1.000 O14 0.138257 0.249832 0.676734 1.000 O15 0.361742 0.749827 0.823271 1.000 O16 0.861740 0.249830 0.823269 1.000 O17 0.350376 0.018186 0.997505 1.000 O18 0.850376 0.518186 0.997506 1.000 O19 0.649625 0.018193 0.502481 1.000 O20 0.149625 0.518194 0.502480 1.000 O21 0.649623 0.981813 0.002493 1.000 O22 0.149624 0.481814 0.002494 1.000 O23 0.350375 0.981806 0.497520 1.000 O24 0.850375 0.481807 0.497519 1.000 Mg1 0.000001 0.908363 0.250000 1.000 Mg2 0.500001 0.408363 0.250000 1.000 Mg3 -0.000001 0.091637 0.750000 1.000 Mg4 0.499999 0.591637 0.750000 1.000 Si1 0.286399 0.093926 0.232794 1.000 Si2 0.786394 0.593920 0.232789 1.000 Si3 0.713603 0.093921 0.267207 1.000 Si4 0.213604 0.593917 0.267209 1.000 Si5 0.713605 0.906080 0.767210 1.000 Si6 0.213602 0.406076 0.767208 1.000 Si7 0.286396 0.906082 0.732792 1.000 Si8 0.786400 0.406077 0.732795 1.000 Ca1 0.000005 0.302502 0.249999 1.000 Ca2 0.500005 0.802502 0.249999 1.000 Ca3 -0.000006 0.697498 0.750001 1.000 Ca4 0.499994 0.197499 0.750001 1.000 data_4.9998GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 4999800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.753673 _cell_length_b 8.889485 _cell_length_c 5.241577 _cell_angle_alpha 89.999967 _cell_angle_beta 105.605749 _cell_angle_gamma 90.000017 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116205 0.089618 0.144834 1.000 O2 0.616205 0.589618 0.144834 1.000 O3 0.883795 0.089618 0.355166 1.000 O4 0.383795 0.589618 0.355166 1.000 O5 0.883795 0.910382 0.855166 1.000 O6 0.383795 0.410382 0.855166 1.000 O7 0.116205 0.910382 0.644834 1.000 O8 0.616205 0.410382 0.644834 1.000 O9 0.361485 0.250800 0.323726 1.000 O10 0.861485 0.750800 0.323726 1.000 O11 0.638515 0.250800 0.176274 1.000 O12 0.138516 0.750800 0.176274 1.000 O13 0.638516 0.749200 0.676274 1.000 O14 0.138515 0.249200 0.676274 1.000 O15 0.361484 0.749200 0.823726 1.000 O16 0.861485 0.249200 0.823726 1.000 O17 0.350821 0.019129 0.995637 1.000 O18 0.850821 0.519129 0.995637 1.000 O19 0.649179 0.019129 0.504363 1.000 O20 0.149179 0.519129 0.504363 1.000 O21 0.649179 0.980871 0.004363 1.000 O22 0.149179 0.480871 0.004363 1.000 O23 0.350821 0.980870 0.495637 1.000 O24 0.850821 0.480870 0.495637 1.000 Mg1 0.000000 0.908666 0.250000 1.000 Mg2 0.500000 0.408666 0.250000 1.000 Mg3 0.000000 0.091334 0.750000 1.000 Mg4 0.500000 0.591334 0.750000 1.000 Si1 0.286443 0.094177 0.231982 1.000 Si2 0.786443 0.594178 0.231982 1.000 Si3 0.713557 0.094178 0.268018 1.000 Si4 0.213557 0.594178 0.268018 1.000 Si5 0.713557 0.905822 0.768018 1.000 Si6 0.213557 0.405822 0.768018 1.000 Si7 0.286443 0.905822 0.731982 1.000 Si8 0.786443 0.405822 0.731982 1.000 Ca1 0.000000 0.303011 0.250000 1.000 Ca2 0.500000 0.803011 0.250000 1.000 Ca3 0.000000 0.696989 0.750000 1.000 Ca4 0.500000 0.196989 0.750000 1.000 data_5.9980GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 5998000 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.728158 _cell_length_b 8.862303 _cell_length_c 5.226748 _cell_angle_alpha 90.000223 _cell_angle_beta 105.488609 _cell_angle_gamma 89.998532 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.116099 0.089713 0.144636 1.000 O2 0.616099 0.589714 0.144637 1.000 O3 0.883902 0.089714 0.355364 1.000 O4 0.383905 0.589714 0.355365 1.000 O5 0.883905 0.910287 0.855366 1.000 O6 0.383905 0.410286 0.855365 1.000 O7 0.116103 0.910286 0.644639 1.000 O8 0.616099 0.410285 0.644637 1.000 O9 0.361227 0.251400 0.324137 1.000 O10 0.861231 0.751409 0.324141 1.000 O11 0.638768 0.251412 0.175859 1.000 O12 0.138767 0.751415 0.175858 1.000 O13 0.638773 0.748600 0.675862 1.000 O14 0.138770 0.248593 0.675860 1.000 O15 0.361230 0.748593 0.824139 1.000 O16 0.861233 0.248585 0.824142 1.000 O17 0.351235 0.019961 0.993965 1.000 O18 0.851234 0.519962 0.993969 1.000 O19 0.648766 0.019963 0.506030 1.000 O20 0.148766 0.519963 0.506030 1.000 O21 0.648766 0.980040 0.006037 1.000 O22 0.148766 0.480039 0.006035 1.000 O23 0.351235 0.980038 0.493966 1.000 O24 0.851234 0.480038 0.493966 1.000 Mg1 0.000000 0.908942 0.250000 1.000 Mg2 0.500000 0.408943 0.250000 1.000 Mg3 0.000000 0.091058 0.749999 1.000 Mg4 0.500000 0.591057 0.750000 1.000 Si1 0.286485 0.094427 0.231241 1.000 Si2 0.786482 0.594416 0.231234 1.000 Si3 0.713517 0.094412 0.268763 1.000 Si4 0.213515 0.594408 0.268764 1.000 Si5 0.713511 0.905573 0.768760 1.000 Si6 0.213513 0.405582 0.768763 1.000 Si7 0.286478 0.905582 0.731236 1.000 Si8 0.786479 0.405591 0.731233 1.000 Ca1 0.000001 0.303477 0.250000 1.000 Ca2 0.500001 0.803475 0.250000 1.000 Ca3 0.000000 0.696523 0.750001 1.000 Ca4 0.500000 0.196525 0.750000 1.000 data_6.9981GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 6998100 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.704002 _cell_length_b 8.835656 _cell_length_c 5.213064 _cell_angle_alpha 89.999997 _cell_angle_beta 105.387890 _cell_angle_gamma 89.999807 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115997 0.089804 0.144458 1.000 O2 0.615997 0.589804 0.144458 1.000 O3 0.884004 0.089802 0.355538 1.000 O4 0.384004 0.589802 0.355538 1.000 O5 0.884004 0.910196 0.855542 1.000 O6 0.384004 0.410196 0.855542 1.000 O7 0.115995 0.910198 0.644462 1.000 O8 0.615995 0.410198 0.644462 1.000 O9 0.360981 0.252009 0.324548 1.000 O10 0.860981 0.752009 0.324548 1.000 O11 0.639020 0.252008 0.175455 1.000 O12 0.139020 0.752008 0.175455 1.000 O13 0.639019 0.747992 0.675452 1.000 O14 0.139019 0.247992 0.675452 1.000 O15 0.360979 0.747993 0.824544 1.000 O16 0.860979 0.247992 0.824544 1.000 O17 0.351633 0.020680 0.992578 1.000 O18 0.851634 0.520680 0.992578 1.000 O19 0.648366 0.020680 0.507423 1.000 O20 0.148366 0.520679 0.507423 1.000 O21 0.648366 0.979320 0.007422 1.000 O22 0.148366 0.479320 0.007422 1.000 O23 0.351634 0.979320 0.492577 1.000 O24 0.851634 0.479321 0.492577 1.000 Mg1 0.000000 0.909194 0.250001 1.000 Mg2 0.500000 0.409194 0.250001 1.000 Mg3 0.000000 0.090806 0.749999 1.000 Mg4 0.500000 0.590806 0.749999 1.000 Si1 0.286521 0.094632 0.230628 1.000 Si2 0.786521 0.594632 0.230628 1.000 Si3 0.713480 0.094630 0.269371 1.000 Si4 0.213480 0.594630 0.269371 1.000 Si5 0.713478 0.905367 0.769371 1.000 Si6 0.213478 0.405367 0.769372 1.000 Si7 0.286521 0.905369 0.730629 1.000 Si8 0.786521 0.405369 0.730630 1.000 Ca1 -0.000001 0.303886 0.249996 1.000 Ca2 0.499999 0.803886 0.249995 1.000 Ca3 0.000001 0.696114 0.750005 1.000 Ca4 0.500001 0.196114 0.750004 1.000 data_7.9999GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 7999900 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.681121 _cell_length_b 8.810092 _cell_length_c 5.199955 _cell_angle_alpha 89.999994 _cell_angle_beta 105.298266 _cell_angle_gamma 89.999999 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115895 0.089891 0.144296 1.000 O2 0.615895 0.589891 0.144296 1.000 O3 0.884105 0.089891 0.355704 1.000 O4 0.384105 0.589891 0.355704 1.000 O5 0.884105 0.910109 0.855704 1.000 O6 0.384105 0.410109 0.855704 1.000 O7 0.115895 0.910109 0.644296 1.000 O8 0.615895 0.410109 0.644296 1.000 O9 0.360733 0.252587 0.324946 1.000 O10 0.860733 0.752587 0.324946 1.000 O11 0.639266 0.252587 0.175054 1.000 O12 0.139267 0.752587 0.175054 1.000 O13 0.639267 0.747413 0.675054 1.000 O14 0.139267 0.247413 0.675054 1.000 O15 0.360733 0.747413 0.824946 1.000 O16 0.860733 0.247413 0.824946 1.000 O17 0.352010 0.021329 0.991371 1.000 O18 0.852010 0.521329 0.991371 1.000 O19 0.647990 0.021329 0.508629 1.000 O20 0.147990 0.521329 0.508629 1.000 O21 0.647990 0.978671 0.008629 1.000 O22 0.147990 0.478671 0.008629 1.000 O23 0.352010 0.978671 0.491371 1.000 O24 0.852010 0.478671 0.491371 1.000 Mg1 0.000000 0.909424 0.250000 1.000 Mg2 0.500000 0.409424 0.250000 1.000 Mg3 0.000000 0.090576 0.750000 1.000 Mg4 0.500000 0.590576 0.750000 1.000 Si1 0.286555 0.094834 0.230117 1.000 Si2 0.786555 0.594834 0.230117 1.000 Si3 0.713445 0.094834 0.269883 1.000 Si4 0.213445 0.594834 0.269883 1.000 Si5 0.713445 0.905166 0.769883 1.000 Si6 0.213445 0.405166 0.769883 1.000 Si7 0.286555 0.905166 0.730117 1.000 Si8 0.786555 0.405166 0.730117 1.000 Ca1 0.000000 0.304263 0.250000 1.000 Ca2 0.500000 0.804263 0.250000 1.000 Ca3 0.000000 0.695737 0.750000 1.000 Ca4 0.500000 0.195737 0.750000 1.000 data_8.9998GPa _audit_creation_method 'generated by CASTEP via castep2cif v0.1' _diffrn_ambient_pressure 8999800 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic _cell_length_a 9.659653 _cell_length_b 8.785039 _cell_length_c 5.187671 _cell_angle_alpha 89.999970 _cell_angle_beta 105.221378 _cell_angle_gamma 89.999871 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.115790 0.089985 0.144155 1.000 O2 0.615790 0.589985 0.144155 1.000 O3 0.884209 0.089985 0.355845 1.000 O4 0.384209 0.589985 0.355845 1.000 O5 0.884209 0.910015 0.855845 1.000 O6 0.384210 0.410015 0.855845 1.000 O7 0.115791 0.910015 0.644155 1.000 O8 0.615791 0.410015 0.644155 1.000 O9 0.360484 0.253167 0.325354 1.000 O10 0.860484 0.753167 0.325353 1.000 O11 0.639516 0.253167 0.174646 1.000 O12 0.139515 0.753167 0.174646 1.000 O13 0.639516 0.746833 0.674646 1.000 O14 0.139516 0.246833 0.674647 1.000 O15 0.360484 0.746833 0.825354 1.000 O16 0.860484 0.246833 0.825354 1.000 O17 0.352364 0.021885 0.990433 1.000 O18 0.852364 0.521885 0.990434 1.000 O19 0.647636 0.021885 0.509567 1.000 O20 0.147636 0.521884 0.509567 1.000 O21 0.647636 0.978115 0.009567 1.000 O22 0.147636 0.478115 0.009566 1.000 O23 0.352364 0.978115 0.490433 1.000 O24 0.852364 0.478116 0.490433 1.000 Mg1 0.000000 0.909637 0.250000 1.000 Mg2 0.500000 0.409637 0.250000 1.000 Mg3 0.000000 0.090363 0.750000 1.000 Mg4 0.500000 0.590363 0.750000 1.000 Si1 0.286579 0.095029 0.229760 1.000 Si2 0.786580 0.595029 0.229759 1.000 Si3 0.713421 0.095029 0.270242 1.000 Si4 0.213421 0.595029 0.270242 1.000 Si5 0.713421 0.904970 0.770241 1.000 Si6 0.213420 0.404971 0.770240 1.000 Si7 0.286579 0.904971 0.729758 1.000 Si8 0.786579 0.404971 0.729758 1.000 Ca1 0.000000 0.304609 0.250000 1.000 Ca2 0.500000 0.804609 0.250000 1.000 Ca3 0.000000 0.695391 0.750000 1.000 Ca4 0.500000 0.195391 0.750000 1.000