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{
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{
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"formula_full": "Ca4 Si8 Ni4 O24",
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"spacegroup": 15
},
{
"id": "mp-1517370",
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"structure_string": "Ba1 Na1 Tb1 W1 O6\n1.0\n-0.000000 -4.219913 -4.219913\n4.219913 0.000000 -4.219913\n4.219913 -4.219913 -0.000000\nBa Na Tb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.731980 0.268020 0.268020 O\n0.268020 0.731980 0.731980 O\n0.731980 0.268020 0.731980 O\n0.268020 0.731980 0.268020 O\n0.731980 0.731980 0.268020 O\n0.268020 0.268020 0.731980 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06653643259751062,
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"formula_full": "Ba1 Na1 Tb1 W1 O6",
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},
{
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"structure_string": "K1 Ag1 C2\n1.0\n4.336709 0.000000 0.000000\n0.000000 4.336709 0.000000\n0.000000 0.000000 5.343550\nK Ag C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.616907 C\n0.000000 0.000000 0.383093 C\n",
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},
{
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"structure_string": "Rb1 Na1 Mg14 O15\n1.0\n8.493990 0.000000 0.000000\n0.000000 8.816162 0.000000\n0.000000 0.000000 4.419223\nRb Na Mg O\n1 1 14 15\ndirect\n0.409411 0.500000 0.000000 Rb\n0.998328 0.000000 0.000000 Na\n0.976690 0.500000 0.000000 Mg\n0.508893 0.000000 0.000000 Mg\n0.003532 0.249124 0.500000 Mg\n0.003532 0.750876 0.500000 Mg\n0.507224 0.244615 0.500000 Mg\n0.507224 0.755385 0.500000 Mg\n0.252541 0.000000 0.500000 Mg\n0.243234 0.500000 0.500000 Mg\n0.759041 0.000000 0.500000 Mg\n0.739513 0.500000 0.500000 Mg\n0.252352 0.216820 0.000000 Mg\n0.252352 0.783180 0.000000 Mg\n0.743709 0.251258 -0.000000 Mg\n0.743709 0.748742 -0.000000 Mg\n0.263033 0.000000 0.000000 O\n0.744503 0.000000 0.000000 O\n0.750078 0.500000 0.000000 O\n0.256506 0.262611 0.500000 O\n0.256506 0.737389 0.500000 O\n0.756066 0.250503 0.500000 O\n0.756066 0.749497 0.500000 O\n0.011012 0.000000 0.500000 O\n0.009598 0.500000 0.500000 O\n0.499723 0.000000 0.500000 O\n0.503246 0.500000 0.500000 O\n0.022445 0.276557 0.000000 O\n0.022445 0.723443 0.000000 O\n0.498743 0.229383 0.000000 O\n0.498743 0.770617 0.000000 O\n",
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],
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"formula_full": "Rb1 Na1 Mg14 O15",
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"formula_anonymous": "ABC14D15",
"energy": -181.89998543,
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"updated_at": "2021-11-28T01:35:06.487000Z",
"spacegroup": 25
},
{
"id": "mp-1197209",
"created_at": "2022-09-04T14:40:52.346410Z",
"structure_string": "Hg4 H80 C24 N8 Cl16\n1.0\n13.737446 0.000000 0.000000\n0.000000 6.667650 0.000000\n0.000000 5.955138 19.137336\nHg H C N Cl\n4 80 24 8 16\ndirect\n0.242667 0.064321 0.155528 Hg\n0.742667 0.935679 0.344472 Hg\n0.757333 0.935679 0.844472 Hg\n0.257333 0.064321 0.655528 Hg\n0.740038 0.407936 0.959630 H\n0.240038 0.592064 0.540370 H\n0.259962 0.592064 0.040370 H\n0.759962 0.407936 0.459630 H\n0.415275 0.464423 0.697129 H\n0.915275 0.535577 0.802871 H\n0.584725 0.535577 0.302871 H\n0.084725 0.464423 0.197129 H\n0.832774 0.092196 0.993468 H\n0.332774 0.907804 0.506532 H\n0.167226 0.907804 0.006532 H\n0.667226 0.092196 0.493468 H\n0.815701 0.086066 0.083495 H\n0.315701 0.913934 0.416505 H\n0.184299 0.913934 0.916505 H\n0.684299 0.086066 0.583495 H\n0.886791 0.291524 0.024884 H\n0.386791 0.708476 0.475116 H\n0.113209 0.708476 0.975116 H\n0.613209 0.291524 0.524884 H\n0.581847 0.272376 0.001916 H\n0.081847 0.727624 0.498084 H\n0.418153 0.727624 0.998084 H\n0.918153 0.272376 0.501916 H\n0.642240 0.075378 0.070104 H\n0.142240 0.924622 0.429896 H\n0.357760 0.924622 0.929896 H\n0.857760 0.075378 0.570104 H\n0.657141 0.081041 0.979960 H\n0.157141 0.918959 0.520040 H\n0.342859 0.918959 0.020040 H\n0.842859 0.081041 0.479960 H\n0.653527 0.538947 0.043745 H\n0.153527 0.461053 0.456255 H\n0.346473 0.461053 0.956255 H\n0.846473 0.538947 0.543745 H\n0.783011 0.559784 0.048920 H\n0.283011 0.440216 0.451080 H\n0.216989 0.440216 0.951080 H\n0.716989 0.559784 0.548920 H\n0.719655 0.346901 0.111565 H\n0.219655 0.653099 0.388435 H\n0.280345 0.653099 0.888435 H\n0.780345 0.346901 0.611565 H\n0.550838 0.260858 0.673107 H\n0.050838 0.739142 0.826893 H\n0.449162 0.739142 0.326893 H\n0.949162 0.260858 0.173107 H\n0.504751 0.155628 0.760151 H\n0.004751 0.844372 0.739849 H\n0.495249 0.844372 0.239849 H\n0.995249 0.155628 0.260151 H\n0.614144 0.311111 0.745658 H\n0.114144 0.688889 0.754342 H\n0.385856 0.688889 0.254342 H\n0.885856 0.311111 0.245658 H\n0.442778 0.393601 0.821320 H\n0.942778 0.606399 0.678680 H\n0.557222 0.606399 0.178680 H\n0.057222 0.393601 0.321320 H\n0.427629 0.667613 0.775131 H\n0.927629 0.332387 0.724869 H\n0.572371 0.332387 0.224869 H\n0.072371 0.667613 0.275131 H\n0.547486 0.562820 0.799733 H\n0.047486 0.437180 0.700267 H\n0.452514 0.437180 0.200267 H\n0.952514 0.562820 0.299733 H\n0.536381 0.629306 0.612542 H\n0.036381 0.370694 0.887458 H\n0.463619 0.370694 0.387458 H\n0.963619 0.629306 0.112542 H\n0.601783 0.692503 0.682051 H\n0.101783 0.307497 0.817949 H\n0.398217 0.307497 0.317949 H\n0.898217 0.692503 0.182051 H\n0.483036 0.802893 0.655212 H\n0.983036 0.197107 0.844788 H\n0.516964 0.197107 0.344788 H\n0.016964 0.802893 0.155212 H\n0.824407 0.186438 0.029531 C\n0.324407 0.813562 0.470469 C\n0.175593 0.813562 0.970469 C\n0.675593 0.186438 0.529531 C\n0.647189 0.175172 0.015851 C\n0.147189 0.824828 0.484149 C\n0.352811 0.824828 0.984149 C\n0.852811 0.175172 0.515851 C\n0.721502 0.450741 0.057710 C\n0.221502 0.549259 0.442290 C\n0.278498 0.549259 0.942290 C\n0.778498 0.450741 0.557710 C\n0.543046 0.287499 0.723941 C\n0.043046 0.712501 0.776059 C\n0.456954 0.712501 0.276059 C\n0.956954 0.287499 0.223941 C\n0.474668 0.530657 0.782929 C\n0.974668 0.469343 0.717071 C\n0.525332 0.469343 0.217071 C\n0.025332 0.530657 0.282929 C\n0.530185 0.665638 0.662116 C\n0.030185 0.334362 0.837884 C\n0.469815 0.334362 0.337884 C\n0.969815 0.665638 0.162116 C\n0.733645 0.314427 0.011152 N\n0.233645 0.685573 0.488848 N\n0.266355 0.685573 0.988848 N\n0.766355 0.314427 0.511152 N\n0.484953 0.482995 0.715089 N\n0.984953 0.517005 0.784911 N\n0.515047 0.517005 0.284911 N\n0.015047 0.482995 0.215089 N\n0.229813 0.675470 0.154115 Cl\n0.729813 0.324530 0.345885 Cl\n0.770187 0.324530 0.845885 Cl\n0.270187 0.675470 0.654115 Cl\n0.397013 0.225473 0.094606 Cl\n0.897013 0.774527 0.405394 Cl\n0.602987 0.774527 0.905394 Cl\n0.102987 0.225473 0.594606 Cl\n0.102853 0.253847 0.075297 Cl\n0.602853 0.746153 0.424703 Cl\n0.897147 0.746153 0.924703 Cl\n0.397147 0.253847 0.575297 Cl\n0.215193 0.062283 0.280610 Cl\n0.715193 0.937717 0.219390 Cl\n0.784807 0.937717 0.719390 Cl\n0.284807 0.062283 0.780610 Cl\n",
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],
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},
{
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"structure_string": "B32 C8 O8 F48\n1.0\n11.658511 0.000000 0.000000\n0.000000 11.070039 0.000000\n0.000000 10.973484 11.276556\nB C O F\n32 8 8 48\ndirect\n0.104773 0.504917 0.243668 B\n0.706009 0.481385 0.184809 B\n0.793991 0.481385 0.684809 B\n0.260619 0.948927 0.346944 B\n0.585352 0.814009 0.832003 B\n0.652838 0.000260 0.761706 B\n0.829711 0.542763 0.826710 B\n0.847162 0.000260 0.261706 B\n0.914648 0.814009 0.332003 B\n0.895227 0.495083 0.756332 B\n0.604773 0.495083 0.256332 B\n0.739381 0.051073 0.653056 B\n0.485778 0.345187 0.850054 B\n0.950552 0.151378 0.196905 B\n0.347162 0.999740 0.238294 B\n0.760619 0.051073 0.153056 B\n0.985778 0.654813 0.649946 B\n0.014222 0.345187 0.350054 B\n0.170289 0.457237 0.173290 B\n0.152838 0.999740 0.738294 B\n0.549448 0.151378 0.696905 B\n0.049448 0.848622 0.803095 B\n0.239381 0.948927 0.846944 B\n0.450552 0.848622 0.303095 B\n0.085352 0.185991 0.667997 B\n0.293991 0.518615 0.815191 B\n0.206009 0.518615 0.315191 B\n0.395227 0.504917 0.743668 B\n0.670289 0.542763 0.326710 B\n0.414648 0.185991 0.167997 B\n0.514222 0.654813 0.149946 B\n0.329711 0.457237 0.673290 B\n0.278706 0.010669 0.152829 C\n0.539995 0.332981 0.342844 C\n0.721294 0.989331 0.847171 C\n0.460005 0.667019 0.657156 C\n0.778706 0.989331 0.347171 C\n0.960005 0.332981 0.842844 C\n0.039995 0.667019 0.157156 C\n0.221294 0.010669 0.652829 C\n0.725944 0.981938 0.412101 O\n0.274056 0.018062 0.587899 O\n0.509778 0.790973 0.590698 O\n0.225944 0.018062 0.087899 O\n0.490222 0.209027 0.409302 O\n0.990222 0.790973 0.090698 O\n0.009778 0.209027 0.909302 O\n0.774056 0.981938 0.912101 O\n0.167172 0.556185 0.055538 F\n0.051762 0.186978 0.436175 F\n0.146732 0.925410 0.351043 F\n0.098113 0.631482 0.645431 F\n0.353268 0.925410 0.851043 F\n0.646732 0.074590 0.148957 F\n0.196996 0.928867 0.934904 F\n0.448238 0.186978 0.936175 F\n0.022305 0.185668 0.116141 F\n0.303004 0.928867 0.434904 F\n0.908276 0.677240 0.449360 F\n0.020355 0.203664 0.728616 F\n0.803004 0.071133 0.065096 F\n0.332828 0.556185 0.555538 F\n0.522305 0.814332 0.383859 F\n0.832828 0.443815 0.944462 F\n0.284400 0.650943 0.802720 F\n0.231167 0.314732 0.234194 F\n0.715600 0.349057 0.197280 F\n0.477695 0.185668 0.616141 F\n0.533218 0.243524 0.722508 F\n0.731167 0.685268 0.265806 F\n0.466782 0.756476 0.277492 F\n0.479645 0.203664 0.228616 F\n0.781556 0.605731 0.111112 F\n0.768833 0.685268 0.765806 F\n0.215600 0.650943 0.302720 F\n0.784400 0.349057 0.697280 F\n0.218444 0.394269 0.888888 F\n0.401887 0.631482 0.145431 F\n0.551762 0.813022 0.063825 F\n0.979645 0.796336 0.271384 F\n0.281556 0.394269 0.388888 F\n0.408276 0.322760 0.050640 F\n0.718444 0.605731 0.611112 F\n0.033218 0.756476 0.777492 F\n0.966782 0.243524 0.222508 F\n0.520355 0.796336 0.771384 F\n0.667172 0.443815 0.444462 F\n0.977695 0.814332 0.883859 F\n0.268833 0.314732 0.734194 F\n0.696996 0.071133 0.565096 F\n0.091724 0.322760 0.550640 F\n0.591724 0.677240 0.949360 F\n0.948238 0.813022 0.563825 F\n0.598113 0.368518 0.854569 F\n0.901887 0.368518 0.354569 F\n0.853268 0.074590 0.648957 F\n",
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{
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{
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