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{
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{
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{
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"structure_string": "P20 H4 C4 N12 Cl72\n1.0\n8.309244 -11.069598 0.000000\n8.309244 11.069598 0.000000\n0.000000 0.000000 15.418926\nP H C N Cl\n20 4 4 12 72\ndirect\n0.436157 0.436157 0.288940 P\n0.563843 0.563843 0.711060 P\n0.063843 0.063843 0.788940 P\n0.936157 0.936157 0.211060 P\n0.257494 0.257494 0.237560 P\n0.742506 0.742506 0.762440 P\n0.242506 0.242506 0.737560 P\n0.757494 0.757494 0.262440 P\n0.614498 0.359112 0.271878 P\n0.640888 0.385502 0.728122 P\n0.140888 0.885502 0.771878 P\n0.114498 0.859112 0.228122 P\n0.385502 0.640888 0.728122 P\n0.359112 0.614498 0.271878 P\n0.859112 0.114498 0.228122 P\n0.885502 0.140888 0.771878 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000115 0.000115 0.600964 H\n0.999885 0.999885 0.399036 H\n0.499885 0.499885 0.100964 H\n0.500115 0.500115 0.899036 H\n0.030814 0.030814 0.537317 C\n0.969186 0.969186 0.462683 C\n0.469186 0.469186 0.037317 C\n0.530814 0.530814 0.962683 C\n0.350009 0.350009 0.243992 N\n0.649991 0.649991 0.756008 N\n0.149991 0.149991 0.743992 N\n0.850009 0.850009 0.256008 N\n0.546767 0.431653 0.263497 N\n0.568347 0.453233 0.736503 N\n0.068347 0.953233 0.763497 N\n0.046767 0.931653 0.236503 N\n0.453233 0.568347 0.736503 N\n0.431653 0.546767 0.263497 N\n0.931653 0.046767 0.236503 N\n0.953233 0.068347 0.763497 N\n0.418395 0.418395 0.419627 Cl\n0.581605 0.581605 0.580373 Cl\n0.081605 0.081605 0.919627 Cl\n0.918395 0.918395 0.080373 Cl\n0.199891 0.199891 0.351392 Cl\n0.800109 0.800109 0.648608 Cl\n0.300109 0.300109 0.851392 Cl\n0.699891 0.699891 0.148608 Cl\n0.285174 0.143772 0.172363 Cl\n0.856228 0.714826 0.827637 Cl\n0.356228 0.214826 0.672363 Cl\n0.785174 0.643772 0.327637 Cl\n0.714826 0.856228 0.827637 Cl\n0.143772 0.285174 0.172363 Cl\n0.643772 0.785174 0.327637 Cl\n0.214826 0.356228 0.672363 Cl\n0.685861 0.368308 0.385647 Cl\n0.631692 0.314139 0.614353 Cl\n0.131692 0.814139 0.885647 Cl\n0.185861 0.868308 0.114353 Cl\n0.314139 0.631692 0.614353 Cl\n0.368308 0.685861 0.385647 Cl\n0.868308 0.185861 0.114353 Cl\n0.814139 0.131692 0.885647 Cl\n0.545799 0.213397 0.255793 Cl\n0.786603 0.454201 0.744207 Cl\n0.286603 0.954201 0.755793 Cl\n0.045799 0.713397 0.244207 Cl\n0.454201 0.786603 0.744207 Cl\n0.213397 0.545799 0.255793 Cl\n0.713397 0.045799 0.244207 Cl\n0.954201 0.286603 0.755793 Cl\n0.723710 0.392517 0.183747 Cl\n0.607483 0.276290 0.816253 Cl\n0.107483 0.776290 0.683747 Cl\n0.223710 0.892517 0.316253 Cl\n0.276290 0.607483 0.816253 Cl\n0.392517 0.723710 0.183747 Cl\n0.892517 0.223710 0.316253 Cl\n0.776290 0.107483 0.683747 Cl\n0.488134 0.961052 0.362663 Cl\n0.038948 0.511866 0.637337 Cl\n0.538948 0.011866 0.862663 Cl\n0.988134 0.461052 0.137337 Cl\n0.511866 0.038948 0.637337 Cl\n0.961052 0.488134 0.362663 Cl\n0.461052 0.988134 0.137337 Cl\n0.011866 0.538948 0.862663 Cl\n0.430630 0.119692 0.474692 Cl\n0.880308 0.569370 0.525308 Cl\n0.380308 0.069370 0.974692 Cl\n0.930630 0.619692 0.025308 Cl\n0.569370 0.880308 0.525308 Cl\n0.119692 0.430630 0.474692 Cl\n0.619692 0.930630 0.025308 Cl\n0.069370 0.380308 0.974692 Cl\n0.647232 0.103756 0.477371 Cl\n0.896244 0.352768 0.522629 Cl\n0.396244 0.852768 0.977371 Cl\n0.147232 0.603756 0.022629 Cl\n0.352768 0.896244 0.522629 Cl\n0.103756 0.647232 0.477371 Cl\n0.603756 0.147232 0.022629 Cl\n0.852768 0.396244 0.977371 Cl\n0.158271 0.026184 0.531587 Cl\n0.973816 0.841729 0.468413 Cl\n0.473816 0.341729 0.031587 Cl\n0.658271 0.526184 0.968413 Cl\n0.841729 0.973816 0.468413 Cl\n0.026184 0.158271 0.531587 Cl\n0.526184 0.658271 0.968413 Cl\n0.341729 0.473816 0.031587 Cl\n",
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{
"id": "mp-1220243",
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{
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{
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{
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},
{
"id": "mp-556423",
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"structure_string": "Na16 Si16 O40\n1.0\n24.263010 0.000000 0.000000\n0.000000 4.905942 0.000000\n0.000000 0.022969 8.221676\nNa Si O\n16 16 40\ndirect\n0.514408 0.726293 0.355569 Na\n0.218535 0.245481 0.777473 Na\n0.718535 0.754519 0.722527 Na\n0.781465 0.754519 0.222527 Na\n0.762234 0.229928 0.973793 Na\n0.527565 0.253493 0.101522 Na\n0.014408 0.273707 0.144431 Na\n0.027565 0.746507 0.398478 Na\n0.472435 0.746507 0.898478 Na\n0.972435 0.253493 0.601522 Na\n0.485592 0.273707 0.644431 Na\n0.737766 0.229928 0.473793 Na\n0.985592 0.726293 0.855569 Na\n0.237766 0.770072 0.026207 Na\n0.281465 0.245481 0.277473 Na\n0.262234 0.770072 0.526207 Na\n0.389719 0.206808 0.981592 Si\n0.363095 0.705577 0.196423 Si\n0.636905 0.294423 0.803577 Si\n0.136905 0.705577 0.696423 Si\n0.840873 0.686148 0.856914 Si\n0.340873 0.313852 0.643086 Si\n0.408120 0.814807 0.537527 Si\n0.159127 0.313852 0.143086 Si\n0.110281 0.206808 0.481592 Si\n0.610281 0.793192 0.018408 Si\n0.863095 0.294423 0.303577 Si\n0.908120 0.185193 0.962473 Si\n0.889719 0.793192 0.518408 Si\n0.091880 0.814807 0.037527 Si\n0.591880 0.185193 0.462473 Si\n0.659127 0.686148 0.356914 Si\n0.910519 0.244610 0.161181 O\n0.607880 0.858493 0.440311 O\n0.548404 0.732936 0.076362 O\n0.868842 0.619367 0.357322 O\n0.198941 0.766703 0.751898 O\n0.801059 0.233297 0.248102 O\n0.355818 0.641788 0.615870 O\n0.301059 0.766703 0.251898 O\n0.410519 0.755390 0.338819 O\n0.368842 0.380633 0.142678 O\n0.841585 0.743594 0.658736 O\n0.033178 0.753353 0.116489 O\n0.158415 0.256406 0.341264 O\n0.631158 0.619367 0.857322 O\n0.392120 0.141507 0.559689 O\n0.218212 0.252820 0.065679 O\n0.884637 0.119514 0.464321 O\n0.855818 0.358212 0.884130 O\n0.615363 0.119514 0.964321 O\n0.533178 0.246647 0.383511 O\n0.451596 0.267064 0.923638 O\n0.089481 0.755390 0.838819 O\n0.131158 0.380633 0.642678 O\n0.115363 0.880486 0.535679 O\n0.966822 0.246647 0.883511 O\n0.698941 0.233297 0.748102 O\n0.718212 0.747180 0.434321 O\n0.658415 0.743594 0.158736 O\n0.892120 0.858493 0.940311 O\n0.781788 0.747180 0.934321 O\n0.281788 0.252820 0.565679 O\n0.107880 0.141507 0.059689 O\n0.466822 0.753353 0.616489 O\n0.384637 0.880486 0.035679 O\n0.144182 0.641788 0.115870 O\n0.341585 0.256406 0.841264 O\n0.589481 0.244610 0.661181 O\n0.048404 0.267064 0.423638 O\n0.951596 0.732936 0.576362 O\n0.644182 0.358212 0.384130 O\n",
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"formula_full": "Na16 Si16 O40",
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{
"id": "mp-1520834",
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"structure_string": "K1 Hf2 Bi1 O6\n1.0\n0.000000 -4.131235 -4.131235\n4.131235 -0.000000 -4.131235\n4.131235 -4.131235 0.000000\nK Hf Bi O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n-0.000000 0.000000 0.000000 Bi\n-0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Sr4 Zr1 Ti3 O12\n1.0\n4.028131 0.000000 0.000000\n0.000000 4.028131 0.000000\n0.000000 0.000000 15.998576\nSr Zr Ti O\n4 1 3 12\ndirect\n0.500000 0.500000 0.863556 Sr\n0.500000 0.500000 0.621983 Sr\n0.500000 0.500000 0.378017 Sr\n0.500000 0.500000 0.136444 Sr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.745359 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.254641 Ti\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.745225 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.254775 O\n0.000000 0.500000 0.745225 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.254775 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.865668 O\n0.000000 0.000000 0.622274 O\n0.000000 0.000000 0.377726 O\n0.000000 0.000000 0.134332 O\n",
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]
}