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{
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{
"id": "mp-504567",
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"structure_string": "Mn3 Cu2 O8\n1.0\n2.878592 4.836025 0.000000\n-2.878592 4.836025 0.000000\n0.000000 0.861742 4.955172\nMn Cu O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.743791 0.256209 0.500000 Mn\n0.256209 0.743791 0.500000 Mn\n0.710715 0.710715 0.925269 Cu\n0.289285 0.289285 0.074731 Cu\n0.100603 0.100603 0.640120 O\n0.899397 0.899397 0.359880 O\n0.392982 0.392982 0.387799 O\n0.607018 0.607018 0.612201 O\n0.108785 0.651071 0.861419 O\n0.651071 0.108785 0.861419 O\n0.348929 0.891215 0.138581 O\n0.891215 0.348929 0.138581 O\n",
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},
{
"id": "mp-1067509",
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"structure_string": "Al1 Cu1 S2\n1.0\n0.000000 3.099379 3.099379\n3.099379 0.000000 3.099379\n3.099379 3.099379 0.000000\nAl Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 S\n0.250000 0.250000 0.250000 S\n",
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},
{
"id": "mp-849523",
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.164126 0.000000 0.000000\n-0.917273 5.421768 0.000000\n-2.387124 -2.055295 19.567958\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.802680 0.450472 0.940492 Li\n0.470751 0.114367 0.273968 Li\n0.865189 0.211841 0.392055 Li\n0.139319 0.787989 0.610695 Li\n0.525551 0.885074 0.724391 Li\n0.194635 0.550638 0.059083 Li\n0.162075 0.169701 0.832954 Mn\n0.333026 0.337456 0.666856 Mn\n0.832430 0.832998 0.166439 Mn\n0.998454 0.999976 0.999791 V\n0.504883 0.497018 0.500923 V\n0.670399 0.663295 0.332778 V\n0.737433 0.046524 0.588477 P\n0.073558 0.377561 0.255688 P\n0.592830 0.287442 0.077563 P\n0.402904 0.713475 0.921814 P\n0.925674 0.629637 0.745056 P\n0.269090 0.944820 0.411588 P\n0.750336 0.045200 0.886157 H\n0.579988 0.292530 0.778271 H\n0.086652 0.382028 0.556169 H\n0.915622 0.611882 0.446265 H\n0.417893 0.710751 0.218957 H\n0.247338 0.956261 0.113665 H\n0.490334 0.019558 0.625492 O\n0.930747 0.135145 0.907491 O\n0.992195 0.106548 0.642628 O\n0.398444 0.202205 0.757343 O\n0.085524 0.114488 0.221387 O\n0.254840 0.201654 0.448690 O\n0.578701 0.090035 0.127924 O\n0.743223 0.253889 0.539958 O\n0.413576 0.450100 0.887267 O\n0.912786 0.428936 0.794661 O\n0.267362 0.469563 0.576765 O\n0.673692 0.571379 0.689572 O\n0.341748 0.233912 0.022961 O\n0.842839 0.297525 0.039637 O\n0.823000 0.365505 0.293429 O\n0.173986 0.652610 0.708196 O\n0.154534 0.702353 0.960318 O\n0.655359 0.764874 0.975863 O\n0.323304 0.430215 0.310653 O\n0.735139 0.528579 0.425276 O\n0.086568 0.575607 0.205494 O\n0.580569 0.550428 0.111591 O\n0.264778 0.738765 0.460220 O\n0.416049 0.912740 0.871971 O\n0.761413 0.792923 0.550675 O\n0.903998 0.889248 0.780801 O\n0.599373 0.799567 0.240024 O\n0.015392 0.893154 0.358472 O\n0.066004 0.866925 0.092580 O\n0.515810 0.962633 0.372562 O\n",
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],
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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"updated_at": "2021-11-28T01:37:54.233000Z",
"spacegroup": 1
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
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"elements": [
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"C",
"S",
"Br",
"N"
],
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"density": 1.7762383123946441,
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"formula_full": "Cu8 H96 C24 S24 Br8 N48",
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"energy": -1180.32112607,
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"spacegroup": 96
},
{
"id": "mp-1330400",
"created_at": "2022-09-04T14:47:02.975698Z",
"structure_string": "Pr2 Ta2 O9\n1.0\n1.954125 7.824542 0.000000\n-1.954125 7.824542 0.000000\n0.000000 2.579241 6.242966\nPr Ta O\n2 2 9\ndirect\n0.694906 0.694906 0.313862 Pr\n0.305094 0.305094 0.686138 Pr\n0.961393 0.961393 0.304867 Ta\n0.038607 0.038607 0.695133 Ta\n0.919383 0.919383 0.657412 O\n0.080617 0.080617 0.342588 O\n0.280769 0.280769 0.061976 O\n0.719231 0.719231 0.938024 O\n0.000000 0.000000 0.000000 O\n0.452681 0.452681 0.340445 O\n0.547319 0.547319 0.659555 O\n0.824745 0.824745 0.419805 O\n0.175255 0.175255 0.580195 O\n",
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{
"id": "mp-1039419",
"created_at": "2022-09-04T14:47:03.054130Z",
"structure_string": "Mg6 Bi6\n1.0\n5.538800 0.000000 0.000000\n0.000000 3.595387 0.000000\n0.000000 0.000000 16.898605\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.165027 Mg\n0.500000 0.500000 0.390139 Mg\n0.500000 0.000000 0.225899 Mg\n-0.000000 0.000000 0.665027 Mg\n0.500000 -0.000000 0.890139 Mg\n0.500000 0.500000 0.725899 Mg\n-0.000000 0.000000 0.014310 Bi\n-0.000000 0.000000 0.310810 Bi\n0.500000 0.500000 0.060482 Bi\n-0.000000 0.500000 0.514310 Bi\n-0.000000 0.500000 0.810810 Bi\n0.500000 0.000000 0.560482 Bi\n",
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{
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