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{
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{
"id": "mp-1227813",
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"structure_string": "Ba1 Sc1 O2 F1\n1.0\n4.206947 0.000000 0.000000\n0.000000 4.206947 0.000000\n0.000000 0.000000 4.211413\nBa Sc O F\n1 1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
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{
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{
"id": "mp-557968",
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"structure_string": "Ba16 Ti16 Si16 O72 F16\n1.0\n8.872578 0.000000 0.000000\n0.000000 10.950901 0.000000\n0.000000 0.000000 19.042141\nBa Ti Si O F\n16 16 16 72 16\ndirect\n0.746946 0.699218 0.781338 Ba\n0.246946 0.699218 0.718662 Ba\n0.256473 0.503745 0.027158 Ba\n0.756473 0.996255 0.972842 Ba\n0.253054 0.199218 0.718662 Ba\n0.753054 0.199218 0.781338 Ba\n0.253054 0.300782 0.218662 Ba\n0.756473 0.503745 0.472842 Ba\n0.743527 0.003745 0.472842 Ba\n0.753054 0.300782 0.281338 Ba\n0.746946 0.800782 0.281338 Ba\n0.243527 0.003745 0.027158 Ba\n0.246946 0.800782 0.218662 Ba\n0.743527 0.496255 0.972842 Ba\n0.243527 0.496255 0.527158 Ba\n0.256473 0.996255 0.527158 Ba\n0.050484 0.237624 0.922743 Ti\n0.969064 0.540623 0.162287 Ti\n0.969064 0.959377 0.662287 Ti\n0.949516 0.762376 0.077257 Ti\n0.030936 0.459377 0.837713 Ti\n0.449516 0.762376 0.422743 Ti\n0.550484 0.237624 0.577257 Ti\n0.449516 0.737624 0.922743 Ti\n0.550484 0.262376 0.077257 Ti\n0.530936 0.040623 0.162287 Ti\n0.530936 0.459377 0.662287 Ti\n0.030936 0.040623 0.337713 Ti\n0.949516 0.737624 0.577257 Ti\n0.469064 0.540623 0.337713 Ti\n0.050484 0.262376 0.422743 Ti\n0.469064 0.959377 0.837713 Ti\n0.583976 0.517473 0.168788 Si\n0.416024 0.482527 0.831212 Si\n0.083976 0.982527 0.831212 Si\n0.440330 0.258596 0.409916 Si\n0.559670 0.741404 0.590084 Si\n0.440330 0.241404 0.909916 Si\n0.916024 0.482527 0.668788 Si\n0.059670 0.758596 0.409916 Si\n0.059670 0.741404 0.909916 Si\n0.940330 0.258596 0.090084 Si\n0.083976 0.517473 0.331212 Si\n0.940330 0.241404 0.590084 Si\n0.916024 0.017473 0.168788 Si\n0.416024 0.017473 0.331212 Si\n0.583976 0.982527 0.668788 Si\n0.559670 0.758596 0.090084 Si\n0.733034 0.996684 0.174585 O\n0.980705 0.808458 0.977222 O\n0.970147 0.620992 0.882592 O\n0.519295 0.191542 0.477222 O\n0.493165 0.970738 0.258297 O\n0.970147 0.879008 0.382592 O\n0.233034 0.996684 0.325415 O\n0.953784 0.790405 0.677584 O\n0.766966 0.496684 0.174585 O\n0.262885 0.285144 0.429134 O\n0.762885 0.214856 0.570866 O\n0.470147 0.620992 0.617408 O\n0.737115 0.785144 0.070866 O\n0.506835 0.470738 0.241703 O\n0.529853 0.120992 0.882592 O\n0.446810 0.166398 0.339766 O\n0.546216 0.209595 0.177584 O\n0.980705 0.691542 0.477222 O\n0.461547 0.905127 0.937092 O\n0.453784 0.790405 0.822416 O\n0.538453 0.405127 0.562908 O\n0.538453 0.094873 0.062908 O\n0.053190 0.666398 0.339766 O\n0.029853 0.120992 0.617408 O\n0.480705 0.691542 0.022778 O\n0.053190 0.833602 0.839766 O\n0.046216 0.209595 0.322416 O\n0.019295 0.308458 0.522778 O\n0.029853 0.379008 0.117408 O\n0.262885 0.214856 0.929134 O\n0.946810 0.166398 0.160234 O\n0.737115 0.714856 0.570866 O\n0.493165 0.529262 0.758297 O\n0.977690 0.555367 0.600479 O\n0.553190 0.666398 0.160234 O\n0.046216 0.290405 0.822416 O\n0.266966 0.496684 0.325415 O\n0.477690 0.555367 0.899521 O\n0.762885 0.285144 0.070866 O\n0.266966 0.003316 0.825415 O\n0.733034 0.503316 0.674585 O\n0.470147 0.879008 0.117408 O\n0.766966 0.003316 0.674585 O\n0.461547 0.594873 0.437092 O\n0.553190 0.833602 0.660234 O\n0.977690 0.944633 0.100479 O\n0.038453 0.094873 0.437092 O\n0.961547 0.905127 0.562908 O\n0.022310 0.055367 0.899521 O\n0.237115 0.785144 0.429134 O\n0.522310 0.444633 0.100479 O\n0.953784 0.709595 0.177584 O\n0.961547 0.594873 0.062908 O\n0.522310 0.055367 0.600479 O\n0.480705 0.808458 0.522778 O\n0.237115 0.714856 0.929134 O\n0.993165 0.529262 0.741703 O\n0.019295 0.191542 0.022778 O\n0.022310 0.444633 0.399521 O\n0.946810 0.333602 0.660234 O\n0.529853 0.379008 0.382592 O\n0.006835 0.470738 0.258297 O\n0.477690 0.944633 0.399521 O\n0.038453 0.405127 0.937092 O\n0.233034 0.503316 0.825415 O\n0.006835 0.029262 0.758297 O\n0.519295 0.308458 0.977222 O\n0.546216 0.290405 0.677584 O\n0.453784 0.709595 0.322416 O\n0.993165 0.970738 0.241703 O\n0.506835 0.029262 0.741703 O\n0.446810 0.333602 0.839766 O\n0.822812 0.271694 0.416654 F\n0.299016 0.057967 0.164026 F\n0.799016 0.057967 0.335974 F\n0.200984 0.557967 0.164026 F\n0.677188 0.728306 0.916654 F\n0.822812 0.228306 0.916654 F\n0.299016 0.442033 0.664026 F\n0.322812 0.228306 0.583346 F\n0.700984 0.557967 0.335974 F\n0.200984 0.942033 0.664026 F\n0.322812 0.271694 0.083346 F\n0.700984 0.942033 0.835974 F\n0.677188 0.771694 0.416654 F\n0.177188 0.771694 0.083346 F\n0.799016 0.442033 0.835974 F\n0.177188 0.728306 0.583346 F\n",
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"elements": [
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"formula_full": "Ba16 Ti16 Si16 O72 F16",
"formula_reduced": "Ba2Ti2Si2O9F2",
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"spacegroup": 61
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{
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"structure_string": "Ba4 Y6 Si4 O16 F10\n1.0\n5.157967 0.000000 0.000000\n0.000000 8.992570 0.000000\n0.000000 0.000000 12.802287\nBa Y Si O F\n4 6 4 16 10\ndirect\n0.141263 0.352078 0.207840 Ba\n0.141263 0.647922 0.792160 Ba\n0.141263 0.147922 0.707840 Ba\n0.141263 0.852078 0.292160 Ba\n0.129306 0.500000 0.500000 Y\n0.129306 0.000000 0.000000 Y\n0.691613 0.323026 0.939594 Y\n0.691613 0.676974 0.060406 Y\n0.691613 0.176974 0.439594 Y\n0.691613 0.823026 0.560406 Y\n0.695992 0.426317 0.657329 Si\n0.695992 0.573683 0.342671 Si\n0.695992 0.073683 0.157329 Si\n0.695992 0.926317 0.842671 Si\n0.382043 0.422012 0.642534 O\n0.382043 0.577988 0.357466 O\n0.382043 0.077988 0.142534 O\n0.382043 0.922012 0.857466 O\n0.852807 0.185835 0.074781 O\n0.852807 0.814165 0.925219 O\n0.852807 0.314165 0.574781 O\n0.852807 0.685835 0.425219 O\n0.820462 0.090373 0.873925 O\n0.820462 0.909627 0.126075 O\n0.820462 0.409627 0.373925 O\n0.820462 0.590373 0.626075 O\n0.798504 0.380197 0.774372 O\n0.798504 0.619803 0.225628 O\n0.798504 0.119803 0.274372 O\n0.798504 0.880197 0.725628 O\n0.976671 0.500000 0.000000 F\n0.976671 0.000000 0.500000 F\n0.523683 0.437550 0.089595 F\n0.523683 0.562450 0.910405 F\n0.523683 0.062450 0.589595 F\n0.523683 0.937550 0.410405 F\n0.294695 0.228619 0.924052 F\n0.294695 0.771381 0.075948 F\n0.294695 0.271381 0.424052 F\n0.294695 0.728619 0.575948 F\n",
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{
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{
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{
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{
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