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{
"id": "mp-772154",
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"structure_string": "Na8 V4 Si4 C4 O28\n1.0\n0.000000 6.618298 0.000000\n-8.828149 0.000000 5.271529\n9.249414 -0.000001 5.529104\nNa V Si C O\n8 4 4 4 28\ndirect\n0.499860 0.007444 0.227726 Na\n0.499844 0.507418 0.727707 Na\n0.000141 0.007447 0.227727 Na\n0.000156 0.507420 0.727708 Na\n0.500149 0.992639 0.772350 Na\n0.500134 0.492614 0.272347 Na\n0.999851 0.992640 0.772350 Na\n0.999866 0.492616 0.272347 Na\n0.750000 0.718962 0.077135 V\n0.249999 0.780908 0.422772 V\n0.750001 0.219047 0.577183 V\n0.250000 0.280854 0.922737 V\n0.250000 0.149554 0.582105 Si\n0.250000 0.649678 0.082194 Si\n0.750000 0.850241 0.417767 Si\n0.750000 0.350342 0.917853 Si\n0.750000 0.321984 0.405438 C\n0.750000 0.821978 0.905463 C\n0.250000 0.678131 0.594573 C\n0.250000 0.178125 0.094586 C\n0.250000 0.130303 0.182306 O\n0.250000 0.630329 0.682310 O\n0.750000 0.869859 0.817740 O\n0.750000 0.369869 0.317734 O\n0.750000 0.405006 0.542752 O\n0.750000 0.904949 0.042757 O\n0.250000 0.595049 0.457250 O\n0.250000 0.095030 0.957260 O\n0.750000 0.179462 0.368751 O\n0.750000 0.679412 0.868710 O\n0.250000 0.820656 0.631200 O\n0.250000 0.320625 0.131186 O\n0.750000 0.859132 0.267618 O\n0.750000 0.359163 0.767636 O\n0.250000 0.140730 0.732355 O\n0.250000 0.640765 0.232368 O\n0.250000 0.974061 0.455425 O\n0.250000 0.474024 0.955388 O\n0.750000 0.025963 0.544576 O\n0.750000 0.525934 0.044535 O\n0.047712 0.232494 0.570712 O\n0.047710 0.732509 0.070737 O\n0.452288 0.232493 0.570712 O\n0.452290 0.732509 0.070736 O\n0.547717 0.767388 0.429277 O\n0.547725 0.267425 0.929315 O\n0.952283 0.767389 0.429277 O\n0.952275 0.267425 0.929315 O\n",
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"formula_full": "Na8 V4 Si4 C4 O28",
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},
{
"id": "mp-1245937",
"created_at": "2022-09-04T14:48:16.395580Z",
"structure_string": "Cd3 C24 N18\n1.0\n13.243101 0.001417 -0.000074\n-6.620322 11.466997 0.000230\n-0.000038 0.000106 5.743487\nCd C N\n3 24 18\ndirect\n0.999999 0.999998 0.191994 Cd\n0.333351 0.666675 0.868681 Cd\n0.666651 0.333325 0.868682 Cd\n0.999997 0.662140 0.225850 C\n0.662187 0.999999 0.225877 C\n0.337822 0.337810 0.225889 C\n0.999999 0.760390 0.315144 C\n0.760378 0.999961 0.315073 C\n0.239613 0.239576 0.315132 C\n0.104079 0.665013 0.165367 C\n0.560932 0.895874 0.165387 C\n0.334965 0.439065 0.165380 C\n0.895910 0.560916 0.165350 C\n0.665025 0.104087 0.165390 C\n0.439067 0.334938 0.165398 C\n0.683241 0.683269 0.738730 C\n0.999997 0.316774 0.738679 C\n0.316766 0.000037 0.738728 C\n0.777213 0.777236 0.852472 C\n0.000001 0.222782 0.852487 C\n0.222789 0.000024 0.852467 C\n0.580989 0.686596 0.694135 C\n0.105571 0.419036 0.694075 C\n0.313437 0.894442 0.694076 C\n0.419018 0.105603 0.694141 C\n0.686562 0.580992 0.694054 C\n0.894441 0.313461 0.694094 C\n0.999999 0.843344 0.387787 N\n0.843339 0.999991 0.387742 N\n0.156663 0.156656 0.387736 N\n0.187541 0.662164 0.109297 N\n0.474619 0.812443 0.109334 N\n0.337829 0.525372 0.109320 N\n0.812460 0.474623 0.109296 N\n0.662172 0.187542 0.109318 N\n0.525385 0.337826 0.109339 N\n0.854545 0.854546 0.950785 N\n0.000002 0.145454 0.950820 N\n0.145456 0.000002 0.950794 N\n0.495157 0.689238 0.658077 N\n0.194063 0.504840 0.658048 N\n0.310769 0.805925 0.658006 N\n0.504839 0.194078 0.658083 N\n0.689230 0.495155 0.658013 N\n0.805933 0.310779 0.658037 N\n",
"nsites": 45,
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],
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"formula_full": "Cd3 C24 N18",
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"formula_anonymous": "AB6C8",
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},
{
"id": "mp-684742",
"created_at": "2022-09-04T14:42:25.926721Z",
"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "La-Mn-O-Sr-Ta",
"density": 6.812894632570795,
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"volume": 544.4135033343795,
"volume_molar": 8.196336871810907,
"formula_full": "Sr4 La4 Ta4 Mn4 O24",
"formula_reduced": "SrLaTaMnO6",
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"energy": -362.0601275300001,
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"updated_at": "2021-11-28T01:35:50.431000Z",
"spacegroup": 7
},
{
"id": "mp-776437",
"created_at": "2022-09-04T14:41:04.719893Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n-5.529363 0.000000 0.000000\n-0.002170 7.741175 0.000000\n-0.000446 0.006305 -11.305576\nLa Ta N O\n4 8 4 20\ndirect\n0.553341 0.752411 0.960624 La\n0.045286 0.247632 0.542905 La\n0.951935 0.754228 0.461661 La\n0.448348 0.247572 0.037086 La\n0.037477 0.997730 0.858462 Ta\n0.039064 0.504257 0.856555 Ta\n0.541695 0.002902 0.642853 Ta\n0.538907 0.496451 0.643297 Ta\n0.446709 0.000894 0.353551 Ta\n0.457429 0.496435 0.357230 Ta\n0.965121 0.492918 0.141598 Ta\n0.964668 0.996018 0.148862 Ta\n0.953748 0.749664 0.854100 N\n0.451906 0.250952 0.643067 N\n0.129828 0.941134 0.292530 N\n0.044451 0.251626 0.145034 N\n0.766442 0.036866 0.971778 O\n0.771926 0.464661 0.976570 O\n0.152798 0.250534 0.878001 O\n0.372013 0.555672 0.788888 O\n0.371757 0.944897 0.788664 O\n0.873332 0.057002 0.710411 O\n0.871974 0.443784 0.710015 O\n0.649722 0.749600 0.620837 O\n0.271712 0.536937 0.521725 O\n0.272297 0.963263 0.524226 O\n0.728501 0.033456 0.478772 O\n0.728791 0.466595 0.474597 O\n0.357755 0.252191 0.378105 O\n0.549898 0.748903 0.357499 O\n0.134907 0.558767 0.288947 O\n0.626353 0.053684 0.211110 O\n0.628424 0.448540 0.212971 O\n0.843866 0.751060 0.121127 O\n0.230385 0.536135 0.023246 O\n0.227237 0.964629 0.023094 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "La4 Ta8 N4 O20",
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{
"id": "mp-555935",
"created_at": "2022-09-04T14:45:15.125970Z",
"structure_string": "Ta24 S12\n1.0\n5.635227 0.000000 0.000000\n0.000000 7.403284 0.000000\n0.000000 0.000000 15.314580\nTa S\n24 12\ndirect\n0.368609 0.009852 0.250000 Ta\n0.397609 0.905799 0.589159 Ta\n0.603467 0.715384 0.154973 Ta\n0.897609 0.094201 0.910841 Ta\n0.896533 0.715384 0.845027 Ta\n0.631391 0.990148 0.750000 Ta\n0.396533 0.284616 0.654973 Ta\n0.602391 0.094201 0.410841 Ta\n0.602391 0.094201 0.089159 Ta\n0.871855 0.350255 0.750000 Ta\n0.103467 0.284616 0.345027 Ta\n0.628145 0.350255 0.250000 Ta\n0.868609 0.990148 0.250000 Ta\n0.102391 0.905799 0.089159 Ta\n0.102391 0.905799 0.410841 Ta\n0.131391 0.009852 0.750000 Ta\n0.103467 0.284616 0.154973 Ta\n0.396533 0.284616 0.845027 Ta\n0.603467 0.715384 0.345027 Ta\n0.896533 0.715384 0.654973 Ta\n0.897609 0.094201 0.589159 Ta\n0.371855 0.649745 0.750000 Ta\n0.397609 0.905799 0.910841 Ta\n0.128145 0.649745 0.250000 Ta\n0.231657 0.588464 0.097090 S\n0.768343 0.411536 0.902910 S\n0.250000 0.180265 0.500000 S\n0.750000 0.819735 0.000000 S\n0.231657 0.588464 0.402910 S\n0.250000 0.180265 0.000000 S\n0.731657 0.411536 0.097090 S\n0.268343 0.588464 0.597090 S\n0.768343 0.411536 0.597090 S\n0.268343 0.588464 0.902910 S\n0.750000 0.819735 0.500000 S\n0.731657 0.411536 0.402910 S\n",
"nsites": 36,
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"formula_full": "Ta24 S12",
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{
"id": "mp-640925",
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"structure_string": "Cu4 Hg4 C16 S16 N16\n1.0\n7.819230 0.000000 0.000000\n0.000000 9.076380 0.000000\n0.000000 0.000000 15.418687\nCu Hg C S N\n4 4 16 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.548550 0.000000 0.750000 Hg\n0.951450 0.500000 0.250000 Hg\n0.048550 0.500000 0.750000 Hg\n0.451450 0.000000 0.250000 Hg\n0.403832 0.817760 0.432477 C\n0.200236 0.859636 0.655171 C\n0.096168 0.682240 0.932477 C\n0.903832 0.317760 0.067523 C\n0.799764 0.859636 0.155171 C\n0.403832 0.182240 0.067523 C\n0.700236 0.640364 0.655171 C\n0.799764 0.140364 0.344829 C\n0.200236 0.140364 0.844829 C\n0.903832 0.682240 0.432477 C\n0.299764 0.640364 0.155171 C\n0.596168 0.817760 0.932477 C\n0.700236 0.359636 0.844829 C\n0.096168 0.317760 0.567523 C\n0.596168 0.182240 0.567523 C\n0.299764 0.359636 0.344829 C\n0.193234 0.714472 0.234865 S\n0.806766 0.714472 0.734865 S\n0.306766 0.214472 0.765135 S\n0.693234 0.214472 0.265135 S\n0.654828 0.014391 0.592397 S\n0.806766 0.285528 0.765135 S\n0.154828 0.514391 0.907603 S\n0.154828 0.485609 0.592397 S\n0.345172 0.985609 0.407603 S\n0.845172 0.514391 0.407603 S\n0.654828 0.985609 0.907603 S\n0.345172 0.014391 0.092397 S\n0.306766 0.785528 0.734865 S\n0.693234 0.785528 0.234865 S\n0.845172 0.485609 0.092397 S\n0.193234 0.285528 0.265135 S\n0.055349 0.198070 0.547071 N\n0.555349 0.301930 0.547071 N\n0.555349 0.698070 0.952929 N\n0.444651 0.301930 0.047071 N\n0.444651 0.698070 0.452929 N\n0.382358 0.407882 0.402101 N\n0.382358 0.592118 0.097899 N\n0.117642 0.092118 0.902101 N\n0.055349 0.801930 0.952929 N\n0.944651 0.801930 0.452929 N\n0.882358 0.092118 0.402101 N\n0.882358 0.907882 0.097899 N\n0.944651 0.198070 0.047071 N\n0.117642 0.907882 0.597899 N\n0.617642 0.592118 0.597899 N\n0.617642 0.407882 0.902101 N\n",
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{
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