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{
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"structure_string": "H64 C16 S8 Br8 N8 O8\n1.0\n10.584065 0.000000 0.000000\n0.000000 11.005026 0.000000\n0.000000 0.000000 11.578205\nH C S Br N O\n64 16 8 8 8 8\ndirect\n0.028432 0.906243 0.233008 H\n0.471568 0.406243 0.266992 H\n0.528432 0.093757 0.266992 H\n0.971568 0.593757 0.233008 H\n0.971568 0.093757 0.766992 H\n0.528432 0.593757 0.733008 H\n0.471568 0.906243 0.733008 H\n0.028432 0.406243 0.766992 H\n0.027561 0.036689 0.320943 H\n0.472439 0.536689 0.179057 H\n0.527561 0.963311 0.179057 H\n0.972439 0.463311 0.320943 H\n0.972439 0.963311 0.679057 H\n0.527561 0.463311 0.820943 H\n0.472439 0.036689 0.820943 H\n0.027561 0.536689 0.679057 H\n0.157814 0.737990 0.393539 H\n0.342186 0.237990 0.106461 H\n0.657814 0.262010 0.106461 H\n0.842186 0.762010 0.393539 H\n0.842186 0.262010 0.606461 H\n0.657814 0.762010 0.893539 H\n0.342186 0.737990 0.893539 H\n0.157814 0.237990 0.606461 H\n0.326038 0.757689 0.365026 H\n0.173962 0.257689 0.134974 H\n0.826038 0.242311 0.134974 H\n0.673962 0.742311 0.365026 H\n0.673962 0.242311 0.634974 H\n0.826038 0.742311 0.865026 H\n0.173962 0.757689 0.865026 H\n0.326038 0.257689 0.634974 H\n0.216038 0.738510 0.245326 H\n0.283962 0.238510 0.254674 H\n0.716038 0.261490 0.254674 H\n0.783962 0.761490 0.245326 H\n0.783962 0.261490 0.754674 H\n0.716038 0.761490 0.745326 H\n0.283962 0.738510 0.745326 H\n0.216038 0.238510 0.754674 H\n0.163853 0.930682 0.527753 H\n0.336147 0.430682 0.972247 H\n0.663853 0.069318 0.972247 H\n0.836147 0.569318 0.527753 H\n0.836147 0.069318 0.472247 H\n0.663853 0.569318 0.027753 H\n0.336147 0.930682 0.027753 H\n0.163853 0.430682 0.472247 H\n0.205618 0.080243 0.470437 H\n0.294382 0.580243 0.029563 H\n0.705618 0.919757 0.029563 H\n0.794382 0.419757 0.470437 H\n0.794382 0.919757 0.529563 H\n0.705618 0.419757 0.970437 H\n0.294382 0.080243 0.970437 H\n0.205618 0.580243 0.529563 H\n0.328120 0.966429 0.494627 H\n0.171880 0.466429 0.005373 H\n0.828120 0.033571 0.005373 H\n0.671880 0.533571 0.494627 H\n0.671880 0.033571 0.505373 H\n0.828120 0.533571 0.994627 H\n0.171880 0.966429 0.994627 H\n0.328120 0.466429 0.505373 H\n0.229172 0.773182 0.333349 C\n0.270828 0.273182 0.166651 C\n0.729172 0.226818 0.166651 C\n0.770828 0.726818 0.333349 C\n0.770828 0.226818 0.666651 C\n0.729172 0.726818 0.833349 C\n0.270828 0.773182 0.833349 C\n0.229172 0.273182 0.666651 C\n0.228572 0.982858 0.472417 C\n0.271428 0.482858 0.027583 C\n0.728572 0.017142 0.027583 C\n0.771428 0.517142 0.472417 C\n0.771428 0.017142 0.527583 C\n0.728572 0.517142 0.972417 C\n0.271428 0.982858 0.972417 C\n0.228572 0.482858 0.527583 C\n0.208301 0.931943 0.329857 S\n0.291699 0.431943 0.170143 S\n0.708301 0.068057 0.170143 S\n0.791699 0.568057 0.329857 S\n0.791699 0.068057 0.670143 S\n0.708301 0.568057 0.829857 S\n0.291699 0.931943 0.829857 S\n0.208301 0.431943 0.670143 S\n0.000000 0.750000 0.073574 Br\n0.500000 0.250000 0.426426 Br\n0.000000 0.250000 0.926426 Br\n0.500000 0.750000 0.573574 Br\n0.000000 0.250000 0.389375 Br\n0.500000 0.750000 0.110625 Br\n0.000000 0.750000 0.610625 Br\n0.500000 0.250000 0.889375 Br\n0.059571 0.948191 0.307975 N\n0.440429 0.448191 0.192025 N\n0.559571 0.051809 0.192025 N\n0.940429 0.551809 0.307975 N\n0.940429 0.051809 0.692025 N\n0.559571 0.551809 0.807975 N\n0.440429 0.948191 0.807975 N\n0.059571 0.448191 0.692025 N\n0.294415 0.991983 0.250555 O\n0.205585 0.491983 0.249445 O\n0.794415 0.008017 0.249445 O\n0.705585 0.508017 0.250555 O\n0.705585 0.008017 0.749445 O\n0.794415 0.508017 0.750555 O\n0.205585 0.991983 0.750555 O\n0.294415 0.491983 0.749445 O\n",
"nsites": 112,
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],
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"density": 1.7145624473756245,
"density_atomic": 0.0830487722847788,
"volume": 1348.6051258644238,
"volume_molar": 7.2513302657259615,
"formula_full": "H64 C16 S8 Br8 N8 O8",
"formula_reduced": "H8C2SBrNO",
"formula_anonymous": "ABCDE2F8",
"energy": -561.0129058499999,
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"updated_at": "2021-11-28T01:36:28.586000Z",
"spacegroup": 60
},
{
"id": "mp-1199347",
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"structure_string": "Zn6 P8 H56 C16 N4 O24\n1.0\n0.000000 8.144732 16.444400\n4.703327 0.000000 16.444400\n4.703327 8.144732 0.000000\nZn P H C N O\n6 8 56 16 4 24\ndirect\n0.614078 0.614078 0.885922 Zn\n0.885922 0.885922 0.614078 Zn\n0.635922 0.635922 0.364078 Zn\n0.364078 0.364078 0.635922 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.416011 0.718998 0.725685 P\n0.139306 0.725685 0.718998 P\n0.725685 0.139306 0.416011 P\n0.718998 0.416011 0.139306 P\n0.833989 0.531002 0.524315 P\n0.110694 0.524315 0.531002 P\n0.524315 0.110694 0.833989 P\n0.531002 0.833989 0.110694 P\n0.238069 0.866464 0.815658 H\n0.079808 0.815658 0.866464 H\n0.815658 0.079808 0.238069 H\n0.866464 0.238069 0.079808 H\n0.011931 0.383536 0.434342 H\n0.170192 0.434342 0.383536 H\n0.434342 0.170192 0.011931 H\n0.383536 0.011931 0.170192 H\n0.639647 0.341997 0.971082 H\n0.047274 0.971082 0.341997 H\n0.971082 0.047274 0.639647 H\n0.341997 0.639647 0.047274 H\n0.610353 0.908003 0.278918 H\n0.202726 0.278918 0.908003 H\n0.278918 0.202726 0.610353 H\n0.908003 0.610353 0.202726 H\n0.702572 0.192118 0.888603 H\n0.216708 0.888603 0.192118 H\n0.888603 0.216708 0.702572 H\n0.192118 0.702572 0.216708 H\n0.547428 0.057882 0.361397 H\n0.033292 0.361397 0.057882 H\n0.361397 0.033292 0.547428 H\n0.057882 0.547428 0.033292 H\n0.599463 0.354890 0.814041 H\n0.231606 0.814041 0.354890 H\n0.814041 0.231606 0.599463 H\n0.354890 0.599463 0.231606 H\n0.650537 0.895110 0.435959 H\n0.018394 0.435959 0.895110 H\n0.435959 0.018394 0.650537 H\n0.895110 0.650537 0.018394 H\n0.350911 0.467939 0.315378 H\n0.865772 0.315378 0.467939 H\n0.315378 0.865772 0.350911 H\n0.467939 0.350911 0.865772 H\n0.899089 0.782061 0.934622 H\n0.384228 0.934622 0.782061 H\n0.934622 0.384228 0.899089 H\n0.782061 0.899089 0.384228 H\n0.471146 0.295644 0.159759 H\n0.073451 0.159759 0.295644 H\n0.159759 0.073451 0.471146 H\n0.295644 0.471146 0.073451 H\n0.778854 0.954356 0.090241 H\n0.176549 0.090241 0.954356 H\n0.090241 0.176549 0.778854 H\n0.954356 0.778854 0.176549 H\n0.575328 0.280485 0.181776 H\n0.962411 0.181776 0.280485 H\n0.181776 0.962411 0.575328 H\n0.280485 0.575328 0.962411 H\n0.674672 0.969515 0.068224 H\n0.287589 0.068224 0.969515 H\n0.068224 0.287589 0.674672 H\n0.969515 0.674672 0.287589 H\n0.608609 0.322585 0.923003 C\n0.145804 0.923003 0.322585 C\n0.923003 0.145804 0.608609 C\n0.322585 0.608609 0.145804 C\n0.641391 0.927415 0.326997 C\n0.104196 0.326997 0.927415 C\n0.326997 0.104196 0.641391 C\n0.927415 0.641391 0.104196 C\n0.460585 0.365529 0.188943 C\n0.984943 0.188943 0.365529 C\n0.188943 0.984943 0.460585 C\n0.365529 0.460585 0.984943 C\n0.789415 0.884471 0.061057 C\n0.265057 0.061057 0.884471 C\n0.061057 0.265057 0.789415 C\n0.884471 0.789415 0.265057 C\n0.439124 0.439124 0.060876 N\n0.060876 0.060876 0.439124 N\n0.810876 0.810876 0.189124 N\n0.189124 0.189124 0.810876 N\n0.449366 0.707486 0.861025 O\n0.982123 0.861025 0.707486 O\n0.861025 0.982123 0.449366 O\n0.707486 0.449366 0.982123 O\n0.800634 0.542514 0.388975 O\n0.267877 0.388975 0.542514 O\n0.388975 0.267877 0.800634 O\n0.542514 0.800634 0.267877 O\n0.799875 0.491642 0.661225 O\n0.047258 0.661225 0.491642 O\n0.661225 0.047258 0.799875 O\n0.491642 0.799875 0.047258 O\n0.450125 0.758358 0.588775 O\n0.202742 0.588775 0.758358 O\n0.588775 0.202742 0.450125 O\n0.758358 0.450125 0.202742 O\n0.496972 0.568868 0.657339 O\n0.276821 0.657339 0.568868 O\n0.657339 0.276821 0.496972 O\n0.568868 0.496972 0.276821 O\n0.753028 0.681132 0.592661 O\n0.973179 0.592661 0.681132 O\n0.592661 0.973179 0.753028 O\n0.681132 0.753028 0.973179 O\n",
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"formula_full": "Zn6 P8 H56 C16 N4 O24",
"formula_reduced": "Zn3P4H28C8(NO6)2",
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"updated_at": "2021-11-28T01:36:24.156000Z",
"spacegroup": 70
},
{
"id": "mp-1228198",
"created_at": "2022-09-04T14:44:09.212880Z",
"structure_string": "Ca4 Mg1 Zn1 As4 H8 O20\n1.0\n-0.048697 -0.019104 5.658502\n5.637515 -0.038479 -1.944824\n0.248409 13.051243 1.951285\nCa Mg Zn As H O\n4 1 1 4 8 20\ndirect\n0.232164 0.587650 0.118541 Ca\n0.730550 0.088019 0.619128 Ca\n0.269450 0.911981 0.380872 Ca\n0.767836 0.412350 0.881459 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.950459 0.284504 0.377271 As\n0.448731 0.783486 0.876999 As\n0.551269 0.216514 0.123001 As\n0.049541 0.715496 0.622729 As\n0.727292 0.812503 0.346874 H\n0.228516 0.312112 0.847191 H\n0.771484 0.687888 0.152809 H\n0.272708 0.187497 0.653126 H\n0.541016 0.574538 0.302230 H\n0.041610 0.072904 0.802140 H\n0.958390 0.927096 0.197860 H\n0.458984 0.425462 0.697770 H\n0.640800 0.223329 0.435723 O\n0.137507 0.718386 0.934339 O\n0.862493 0.281614 0.065661 O\n0.359200 0.776671 0.564277 O\n0.058375 0.536574 0.303903 O\n0.557627 0.035794 0.803912 O\n0.442373 0.964206 0.196088 O\n0.941625 0.463426 0.696097 O\n0.559517 0.679867 0.364489 O\n0.058350 0.181375 0.863713 O\n0.941650 0.818625 0.136287 O\n0.440483 0.320133 0.635511 O\n0.126880 0.281357 0.474366 O\n0.619536 0.777712 0.975956 O\n0.380464 0.222288 0.024044 O\n0.873120 0.718643 0.525634 O\n0.967775 0.035878 0.308631 O\n0.468478 0.535369 0.808391 O\n0.531522 0.464631 0.191609 O\n0.032225 0.964122 0.691369 O\n",
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},
{
"id": "mp-693682",
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"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 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{
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{
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"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n9.982847 0.000000 0.000000\n0.000000 9.499996 0.000000\n0.000000 3.254570 10.045535\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.678975 0.143897 0.817266 Li\n0.178975 0.356103 0.182734 Li\n0.321025 0.856103 0.182734 Li\n0.821025 0.643897 0.817266 Li\n0.334045 0.596054 0.215653 B\n0.834045 0.903946 0.784347 B\n0.165955 0.096054 0.215653 B\n0.665955 0.403946 0.784347 B\n0.582606 0.772067 0.334312 H\n0.917394 0.272067 0.334312 H\n0.417394 0.227933 0.665688 H\n0.397136 0.664662 0.281389 H\n0.710268 0.525609 0.507950 H\n0.638140 0.003458 0.601792 H\n0.903753 0.904185 0.880398 H\n0.994370 0.104004 0.597854 H\n0.847940 0.449315 0.336496 H\n0.188718 0.934635 0.827682 H\n0.811282 0.065365 0.172318 H\n0.018817 0.643308 0.034273 H\n0.142404 0.028663 0.948373 H\n0.138140 0.496542 0.398208 H\n0.904811 0.266141 0.600897 H\n0.982972 0.151441 0.748226 H\n0.096247 0.095815 0.119602 H\n0.701037 0.184792 0.520329 H\n0.404457 0.838311 0.837082 H\n0.904457 0.661689 0.162918 H\n0.897136 0.835338 0.718611 H\n0.771753 0.336508 0.823901 H\n0.602864 0.335338 0.718611 H\n0.152060 0.550685 0.663504 H\n0.482972 0.348559 0.251774 H\n0.005630 0.895996 0.402146 H\n0.595189 0.766141 0.600897 H\n0.403753 0.595815 0.119602 H\n0.652060 0.949315 0.336496 H\n0.095543 0.338311 0.837082 H\n0.289732 0.474391 0.492050 H\n0.596247 0.404185 0.880398 H\n0.082606 0.727933 0.665688 H\n0.789732 0.025609 0.507950 H\n0.298963 0.815208 0.479671 H\n0.595543 0.161689 0.162918 H\n0.518817 0.856692 0.965727 H\n0.861860 0.503458 0.601792 H\n0.857596 0.971337 0.051627 H\n0.210268 0.974391 0.492050 H\n0.357596 0.528663 0.948373 H\n0.228247 0.663492 0.176099 H\n0.102864 0.164662 0.281389 H\n0.095189 0.733859 0.399103 H\n0.517028 0.651441 0.748226 H\n0.728247 0.836508 0.823901 H\n0.494370 0.395996 0.402146 H\n0.201037 0.315208 0.479671 H\n0.271753 0.163492 0.176099 H\n0.505630 0.604004 0.597854 H\n0.481183 0.143308 0.034273 H\n0.347940 0.050685 0.663504 H\n0.404811 0.233859 0.399103 H\n0.642404 0.471337 0.051627 H\n0.361860 0.996542 0.398208 H\n0.017028 0.848559 0.251774 H\n0.311282 0.434635 0.827682 H\n0.798963 0.684792 0.520329 H\n0.981183 0.356692 0.965727 H\n0.688718 0.565365 0.172318 H\n0.120822 0.620021 0.725619 C\n0.062159 0.408181 0.897552 C\n0.427134 0.349392 0.341071 C\n0.270188 0.929822 0.424040 C\n0.879178 0.379979 0.274381 C\n0.229812 0.429822 0.424040 C\n0.770188 0.570178 0.575960 C\n0.562159 0.091819 0.102448 C\n0.729812 0.070178 0.575960 C\n0.620822 0.879979 0.274381 C\n0.937841 0.591819 0.102448 C\n0.072866 0.849392 0.341071 C\n0.277429 0.506120 0.886628 C\n0.722571 0.493880 0.113372 C\n0.222571 0.006120 0.886628 C\n0.572866 0.650608 0.658929 C\n0.927134 0.150608 0.658929 C\n0.379178 0.120021 0.725619 C\n0.777429 0.993880 0.113372 C\n0.437841 0.908181 0.897552 C\n0.804188 0.064281 0.696713 N\n0.695812 0.564281 0.696713 N\n0.304188 0.435719 0.303287 N\n0.195812 0.935719 0.303287 N\n0.014279 0.546617 0.811702 O\n0.768935 0.355840 0.199035 O\n0.172300 0.432490 0.974615 O\n0.985721 0.453383 0.188298 O\n0.327700 0.932490 0.974615 O\n0.485721 0.046617 0.811702 O\n0.827700 0.567510 0.025385 O\n0.268935 0.144160 0.800965 O\n0.231065 0.644160 0.800965 O\n0.672300 0.067510 0.025385 O\n0.731065 0.855840 0.199035 O\n0.514279 0.953383 0.188298 O\n",
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{
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"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.723744 0.000000 0.000000\n-0.097612 8.766856 0.000000\n-0.045857 -0.132268 10.165846\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.248531 0.916903 0.878927 Na\n0.246204 0.916752 0.378908 Na\n0.999490 0.746259 0.624957 Na\n0.500553 0.745602 0.124231 Na\n0.501424 0.254531 0.876355 Na\n0.501622 0.254829 0.376121 Na\n0.483341 0.732249 0.618241 Li\n0.016792 0.731909 0.119129 Li\n0.983725 0.267132 0.883040 Li\n0.983571 0.267701 0.383917 Li\n0.753081 0.085647 0.624198 Li\n0.765690 0.085127 0.124175 Li\n0.751001 0.640243 0.888817 Mn\n0.747505 0.640090 0.388811 Mn\n0.244797 0.357210 0.611491 Mn\n0.246466 0.357474 0.111297 Mn\n0.248869 0.587760 0.851292 P\n0.240649 0.587939 0.351505 P\n0.748843 0.405978 0.648746 P\n0.757950 0.406553 0.148672 P\n0.756872 0.953128 0.866007 C\n0.758684 0.953262 0.366319 C\n0.255551 0.054291 0.632828 C\n0.240118 0.054030 0.132651 C\n0.275341 0.907333 0.642050 O\n0.226749 0.906311 0.141693 O\n0.750362 0.905985 0.987368 O\n0.752140 0.905857 0.487580 O\n0.747101 0.854152 0.769032 O\n0.749754 0.854493 0.269241 O\n0.067140 0.684768 0.894993 O\n0.436545 0.675014 0.902530 O\n0.061703 0.683764 0.399685 O\n0.431149 0.676649 0.398544 O\n0.259158 0.579586 0.697389 O\n0.734211 0.571057 0.594495 O\n0.235883 0.579836 0.197539 O\n0.767890 0.572156 0.094642 O\n0.233795 0.422825 0.903560 O\n0.768687 0.419631 0.801835 O\n0.234507 0.422783 0.403852 O\n0.770473 0.419275 0.302152 O\n0.563140 0.306904 0.611724 O\n0.928137 0.315418 0.593092 O\n0.564481 0.319102 0.108412 O\n0.929683 0.305390 0.095821 O\n0.242145 0.139661 0.737683 O\n0.244724 0.139917 0.237753 O\n0.248003 0.118058 0.518148 O\n0.249948 0.117946 0.018303 O\n0.772728 0.096624 0.839883 O\n0.773098 0.096904 0.340368 O\n",
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}