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{
"id": "mp-775817",
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"structure_string": "Li40 Sb8 S32\n1.0\n10.656436 0.000000 0.000000\n0.000000 12.308700 0.000000\n0.000000 0.000000 12.610421\nLi Sb S\n40 8 32\ndirect\n0.380044 0.118645 0.130299 Li\n0.880044 0.118645 0.369701 Li\n0.594711 0.146110 0.661297 Li\n0.094711 0.146110 0.838703 Li\n0.387022 0.140977 0.901752 Li\n0.887022 0.140977 0.598248 Li\n0.157681 0.097313 0.361823 Li\n0.657681 0.097313 0.138177 Li\n0.161075 0.116826 0.604635 Li\n0.661075 0.116826 0.895365 Li\n0.161075 0.383174 0.104635 Li\n0.661075 0.383174 0.395365 Li\n0.157681 0.402687 0.861823 Li\n0.657681 0.402687 0.638177 Li\n0.387022 0.359023 0.401752 Li\n0.887022 0.359023 0.098248 Li\n0.094711 0.353890 0.338703 Li\n0.594711 0.353890 0.161297 Li\n0.880044 0.381355 0.869701 Li\n0.380044 0.381355 0.630299 Li\n0.119956 0.618645 0.130299 Li\n0.619956 0.618645 0.369701 Li\n0.905289 0.646110 0.661297 Li\n0.405289 0.646110 0.838703 Li\n0.612978 0.640977 0.598248 Li\n0.112978 0.640977 0.901752 Li\n0.342319 0.597313 0.361823 Li\n0.842319 0.597313 0.138177 Li\n0.338925 0.616826 0.604635 Li\n0.838925 0.616826 0.895365 Li\n0.338925 0.883174 0.104635 Li\n0.838925 0.883174 0.395365 Li\n0.342319 0.902687 0.861823 Li\n0.842319 0.902687 0.638177 Li\n0.612978 0.859023 0.098248 Li\n0.112978 0.859023 0.401752 Li\n0.905289 0.853890 0.161297 Li\n0.405289 0.853890 0.338703 Li\n0.119956 0.881355 0.630299 Li\n0.619956 0.881355 0.869701 Li\n0.068991 0.120525 0.108425 Sb\n0.568991 0.120525 0.391575 Sb\n0.068991 0.379475 0.608425 Sb\n0.568991 0.379475 0.891575 Sb\n0.431009 0.620525 0.108425 Sb\n0.931009 0.620525 0.391575 Sb\n0.431009 0.879475 0.608425 Sb\n0.931009 0.879475 0.891575 Sb\n0.003397 0.975031 0.286011 S\n0.503397 0.975031 0.213989 S\n0.231530 0.030278 0.994436 S\n0.731530 0.030278 0.505564 S\n0.220882 0.224535 0.221237 S\n0.720882 0.224535 0.278763 S\n0.534298 0.219916 0.024675 S\n0.034298 0.219916 0.475325 S\n0.034298 0.280084 0.975325 S\n0.534298 0.280084 0.524675 S\n0.220882 0.275465 0.721237 S\n0.720882 0.275465 0.778763 S\n0.231530 0.469722 0.494436 S\n0.731530 0.469722 0.005564 S\n0.503397 0.524969 0.713989 S\n0.003397 0.524969 0.786011 S\n0.496603 0.475031 0.286011 S\n0.996603 0.475031 0.213989 S\n0.268470 0.530278 0.994436 S\n0.768470 0.530278 0.505564 S\n0.279118 0.724535 0.221237 S\n0.779118 0.724535 0.278763 S\n0.465702 0.719916 0.475325 S\n0.965702 0.719916 0.024675 S\n0.965702 0.780084 0.524675 S\n0.465702 0.780084 0.975325 S\n0.279118 0.775465 0.721237 S\n0.779118 0.775465 0.778763 S\n0.268470 0.969722 0.494436 S\n0.768470 0.969722 0.005564 S\n0.496603 0.024969 0.786011 S\n0.996603 0.024969 0.713989 S\n",
"nsites": 80,
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"elements": [
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"density": 2.286709165721612,
"density_atomic": 0.04836556142915669,
"volume": 1654.0694997861187,
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"formula_full": "Li40 Sb8 S32",
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"updated_at": "2021-11-28T01:36:13.317000Z",
"spacegroup": 61
},
{
"id": "mp-1190021",
"created_at": "2022-09-04T14:43:14.404647Z",
"structure_string": "Te6 O12\n1.0\n5.874484 0.000000 0.000000\n-2.684031 6.567038 0.000000\n-0.406532 -2.447266 7.434505\nTe O\n6 12\ndirect\n0.749846 0.817526 0.028423 Te\n0.250154 0.182474 0.971577 Te\n0.040762 0.529937 0.249397 Te\n0.959238 0.470063 0.750603 Te\n0.388011 0.129999 0.412420 Te\n0.611989 0.870001 0.587580 Te\n0.977560 0.148300 0.115321 O\n0.022440 0.851700 0.884679 O\n0.283917 0.583480 0.449458 O\n0.716083 0.416520 0.550542 O\n0.606435 0.983538 0.362933 O\n0.393565 0.016462 0.637067 O\n0.466343 0.183259 0.164949 O\n0.533657 0.816741 0.835051 O\n0.085473 0.823941 0.274653 O\n0.914527 0.176059 0.725347 O\n0.741325 0.489869 0.927985 O\n0.258675 0.510131 0.072015 O\n",
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"elements": [
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"density": 5.54419704456597,
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"formula_full": "Te6 O12",
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"spacegroup": 2
},
{
"id": "mp-1221789",
"created_at": "2022-09-04T14:43:14.437358Z",
"structure_string": "Mn3 Cr1 As4\n1.0\n3.425948 0.000000 0.000000\n0.000000 5.548631 0.000000\n0.000000 0.026889 6.062893\nMn Cr As\n3 1 4\ndirect\n0.500000 0.003177 0.193017 Mn\n0.000000 0.497045 0.693715 Mn\n0.000000 0.996064 0.806074 Mn\n0.500000 0.503119 0.305227 Cr\n0.500000 0.698626 0.918913 As\n0.500000 0.199481 0.581323 As\n0.000000 0.299739 0.080484 As\n0.000000 0.802749 0.421247 As\n",
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"formula_full": "Mn3 Cr1 As4",
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{
"id": "mp-1208412",
"created_at": "2022-09-04T14:43:14.381098Z",
"structure_string": "Tm4 Se6 O40\n1.0\n0.000000 -6.849026 0.000000\n-6.252145 3.424513 1.258467\n-0.466775 0.000000 -19.184587\nTm Se O\n4 6 40\ndirect\n0.823766 0.679209 0.603775 Tm\n0.176234 0.320791 0.396225 Tm\n0.144558 0.320791 0.896225 Tm\n0.855442 0.679209 0.103775 Tm\n0.766952 0.588288 0.913528 Se\n0.233048 0.411712 0.086472 Se\n0.178664 0.411712 0.586472 Se\n0.821336 0.588288 0.413528 Se\n0.708254 0.000000 0.750000 Se\n0.291746 0.000000 0.250000 Se\n0.335583 0.599224 0.819412 O\n0.664417 0.400776 0.180588 O\n0.736359 0.400776 0.680588 O\n0.263641 0.599224 0.319412 O\n0.315276 0.678345 0.931957 O\n0.684724 0.321655 0.068043 O\n0.636930 0.321655 0.568043 O\n0.363070 0.678345 0.431957 O\n0.506549 0.398668 0.886334 O\n0.493451 0.601332 0.113666 O\n0.107881 0.601332 0.613666 O\n0.892119 0.398668 0.386334 O\n0.787095 0.721310 0.994875 O\n0.212905 0.278690 0.005125 O\n0.065785 0.278690 0.505125 O\n0.934215 0.721310 0.494875 O\n0.524588 0.919651 0.813276 O\n0.475412 0.080349 0.186724 O\n0.604938 0.080349 0.686724 O\n0.395062 0.919651 0.313276 O\n0.847700 0.753704 0.854719 O\n0.152300 0.246296 0.145281 O\n0.093996 0.246296 0.645281 O\n0.906004 0.753704 0.354719 O\n0.454405 0.537079 0.582131 O\n0.545595 0.462921 0.417869 O\n0.917326 0.462921 0.917869 O\n0.082674 0.537079 0.082131 O\n0.178427 0.011691 0.853471 O\n0.821573 0.988309 0.146529 O\n0.166736 0.988309 0.646529 O\n0.833264 0.011691 0.353471 O\n0.731938 0.938275 0.572547 O\n0.268062 0.061725 0.427453 O\n0.793663 0.061725 0.927453 O\n0.206337 0.938275 0.072547 O\n0.751493 0.802991 0.709668 O\n0.248507 0.197009 0.290332 O\n0.948503 0.197009 0.790332 O\n0.051497 0.802991 0.209668 O\n",
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"formula_full": "Tm4 Se6 O40",
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{
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"structure_string": "Sc1 V9 N9\n1.0\n5.072021 0.000000 0.000000\n1.672044 5.617901 0.000000\n1.676078 1.062481 6.224816\nSc V N\n1 9 9\ndirect\n0.500000 0.000000 0.000000 Sc\n0.905718 0.587239 0.214941 V\n0.102936 0.876700 0.790112 V\n0.897064 0.123300 0.209888 V\n0.281911 0.210813 0.410625 V\n0.094282 0.412761 0.785059 V\n0.279014 0.688002 0.406522 V\n0.720986 0.311998 0.593478 V\n0.500000 0.500000 0.000000 V\n0.718089 0.789187 0.589375 V\n0.805401 0.686592 0.905740 N\n0.181702 0.798637 0.105325 N\n0.000000 0.000000 0.500000 N\n0.401912 0.102718 0.686616 N\n0.194599 0.313408 0.094260 N\n0.585791 0.405897 0.305823 N\n0.414209 0.594103 0.694177 N\n0.598088 0.897282 0.313384 N\n0.818298 0.201363 0.894675 N\n",
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{
"id": "mp-1395111",
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"structure_string": "U4 Ga20 Ni11\n1.0\n2.061216 10.370101 0.000000\n-2.061216 10.370101 0.000000\n0.000000 8.707676 12.607091\nU Ga Ni\n4 20 11\ndirect\n0.884099 0.884099 0.830720 U\n0.774764 0.774764 0.322891 U\n0.229779 0.229779 0.677882 U\n0.115901 0.115901 0.169280 U\n0.937292 0.937292 0.296985 Ga\n0.704131 0.704131 0.999880 Ga\n0.402383 0.402383 0.496394 Ga\n0.750442 0.750442 0.798010 Ga\n0.112279 0.112279 0.951653 Ga\n0.254554 0.254554 0.202247 Ga\n0.375763 0.375763 0.693455 Ga\n0.300950 0.300950 0.001329 Ga\n0.603188 0.603188 0.505053 Ga\n0.067356 0.067356 0.706084 Ga\n0.542863 0.542863 0.122667 Ga\n0.008037 0.008037 0.411789 Ga\n0.200027 0.200027 0.497584 Ga\n0.457137 0.457137 0.877333 Ga\n0.997986 0.997986 0.589959 Ga\n0.805134 0.805134 0.502496 Ga\n0.892668 0.892668 0.049348 Ga\n0.630103 0.630103 0.305295 Ga\n0.392307 0.392307 0.192155 Ga\n0.611889 0.611889 0.810143 Ga\n0.868693 0.868693 0.606783 Ni\n0.496946 0.496946 0.691906 Ni\n0.135938 0.135938 0.393968 Ni\n0.026249 0.026249 0.889371 Ni\n0.500000 0.500000 0.000000 Ni\n0.347077 0.347077 0.387354 Ni\n0.978211 0.978211 0.112836 Ni\n0.658802 0.658802 0.613807 Ni\n0.755495 0.755495 0.114049 Ni\n0.508123 0.508123 0.309885 Ni\n0.250026 0.250026 0.887239 Ni\n",
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{
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"structure_string": "Lu2 Ag1 Ru1\n1.0\n0.000000 3.434379 3.434379\n3.434379 0.000000 3.434379\n3.434379 3.434379 0.000000\nLu Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n1.455962 7.495073 0.000000\n-1.455962 7.495073 0.000000\n0.000000 6.144521 7.420735\nMg Ti O\n2 4 8\ndirect\n0.664202 0.664202 0.320051 Mg\n0.335798 0.335798 0.679949 Mg\n0.370139 0.370139 0.949027 Ti\n0.850527 0.850527 0.319310 Ti\n0.149473 0.149473 0.680690 Ti\n0.629861 0.629861 0.050973 Ti\n0.152000 0.152000 0.887060 O\n0.533311 0.533311 0.767966 O\n0.466689 0.466689 0.232034 O\n0.848000 0.848000 0.112940 O\n0.832867 0.832867 0.837545 O\n0.211063 0.211063 0.423107 O\n0.167133 0.167133 0.162455 O\n0.788937 0.788937 0.576893 O\n",
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{
"id": "mp-1040852",
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"structure_string": "La1 Cr1 Sn1 O6\n1.0\n5.500231 0.000000 0.000000\n-2.728238 4.802404 0.000000\n-2.740392 -1.617759 4.527238\nLa Cr Sn O\n1 1 1 6\ndirect\n0.985719 0.242443 0.248175 La\n0.495346 0.004764 0.501370 Cr\n0.491028 0.500495 0.997838 Sn\n0.408248 0.675539 0.253082 O\n0.497643 0.800353 0.770190 O\n0.516432 0.209659 0.216883 O\n0.012719 0.809528 0.269201 O\n0.962700 0.203631 0.689625 O\n0.528516 0.293353 0.711809 O\n",
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"formula_full": "La1 Cr1 Sn1 O6",
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{
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"structure_string": "Li4 Cu4 P8 O28\n1.0\n13.348586 0.000000 0.000000\n0.000000 4.913351 0.000000\n0.000000 4.499472 8.243317\nLi Cu P O\n4 4 8 28\ndirect\n0.370782 0.969505 0.361344 Li\n0.870782 0.030495 0.138656 Li\n0.129218 0.969505 0.861344 Li\n0.629218 0.030495 0.638656 Li\n0.848706 0.065922 0.739075 Cu\n0.348706 0.934078 0.760925 Cu\n0.651294 0.065922 0.239075 Cu\n0.151294 0.934078 0.260925 Cu\n0.831369 0.746051 0.531382 P\n0.168631 0.253949 0.468618 P\n0.974107 0.516036 0.776822 P\n0.025893 0.483964 0.223178 P\n0.474107 0.483964 0.723178 P\n0.668631 0.746051 0.031382 P\n0.331369 0.253949 0.968618 P\n0.525893 0.516036 0.276822 P\n0.948638 0.684517 0.581991 O\n0.577505 0.609254 0.696556 O\n0.716177 0.845680 0.151381 O\n0.216177 0.154320 0.348619 O\n0.283823 0.154320 0.848619 O\n0.321651 0.022499 0.144562 O\n0.457711 0.227481 0.671591 O\n0.889132 0.265859 0.857875 O\n0.077505 0.390746 0.803444 O\n0.110868 0.734141 0.142125 O\n0.542289 0.772519 0.328409 O\n0.285349 0.574198 0.927717 O\n0.051362 0.315483 0.418009 O\n0.178349 0.022499 0.644562 O\n0.785349 0.425802 0.572283 O\n0.389132 0.734141 0.642125 O\n0.714651 0.425802 0.072283 O\n0.957711 0.772519 0.828409 O\n0.042289 0.227481 0.171591 O\n0.783823 0.845680 0.651381 O\n0.821651 0.977501 0.355438 O\n0.610868 0.265859 0.357875 O\n0.678349 0.977501 0.855438 O\n0.422495 0.390746 0.303444 O\n0.448638 0.315483 0.918009 O\n0.214651 0.574198 0.427717 O\n0.922495 0.609254 0.196556 O\n0.551362 0.684517 0.081991 O\n",
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{
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"structure_string": "Mg8 Si14\n1.0\n3.956138 0.000000 0.000000\n-0.036973 6.885069 0.000000\n-1.636801 -0.886336 14.351612\nMg Si\n8 14\ndirect\n0.905706 0.980393 0.945397 Mg\n0.696672 0.643837 0.503090 Mg\n0.110867 0.792757 0.341007 Mg\n0.263109 0.481801 0.653156 Mg\n0.826195 0.496520 0.827106 Mg\n0.039525 0.393745 0.188015 Mg\n0.156386 0.305644 0.415590 Mg\n0.227002 0.968665 0.577967 Mg\n0.388960 0.663615 0.956184 Si\n0.480525 0.178751 0.069316 Si\n0.043055 0.372243 0.993128 Si\n0.920591 0.692922 0.073417 Si\n0.719929 0.267929 0.554208 Si\n0.659906 0.006409 0.434821 Si\n0.524125 0.711283 0.194642 Si\n0.321170 0.185086 0.810427 Si\n0.790828 0.780741 0.695610 Si\n0.099720 0.002283 0.164540 Si\n0.607442 0.491126 0.318487 Si\n0.328655 0.814214 0.806027 Si\n0.785299 0.143218 0.706436 Si\n0.611681 0.123160 0.275028 Si\n",
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"formula_full": "Mg8 Si14",
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},
{
"id": "mp-698762",
"created_at": "2022-09-04T14:43:14.709891Z",
"structure_string": "Ta12 Mn24 O54\n1.0\n4.813064 0.128429 3.561209\n1.823609 4.481995 3.580039\n1.791428 1.472519 54.922546\nTa Mn O\n12 24 54\ndirect\n0.034715 0.029133 0.002166 Ta\n0.020366 0.028645 0.114408 Ta\n0.225763 0.232574 0.134410 Ta\n0.222486 0.216388 0.246908 Ta\n0.217821 0.246047 0.356647 Ta\n0.223410 0.205245 0.470755 Ta\n0.517003 0.533737 0.392084 Ta\n0.222110 0.216192 0.580342 Ta\n0.219905 0.246430 0.690075 Ta\n0.222048 0.203401 0.804393 Ta\n0.514181 0.532592 0.725622 Ta\n0.221891 0.209616 0.914144 Ta\n0.244758 0.231140 0.022891 Mn\n0.561062 0.538672 0.049026 Mn\n0.023120 0.008165 0.224879 Mn\n0.740410 0.739085 0.078829 Mn\n0.509910 0.504992 0.169780 Mn\n0.019390 0.031405 0.332994 Mn\n0.717629 0.706388 0.195876 Mn\n0.531904 0.515638 0.277664 Mn\n0.016242 0.997105 0.449752 Mn\n0.741439 0.722112 0.300275 Mn\n0.023002 0.015775 0.557838 Mn\n0.724734 0.732163 0.416142 Mn\n0.507706 0.505435 0.503588 Mn\n0.024764 0.030959 0.666072 Mn\n0.718629 0.719459 0.527249 Mn\n0.533357 0.517010 0.609768 Mn\n0.014295 0.994070 0.783547 Mn\n0.747047 0.718768 0.632478 Mn\n0.019820 0.016963 0.891497 Mn\n0.724286 0.735326 0.748883 Mn\n0.511474 0.504323 0.836674 Mn\n0.718213 0.714338 0.861718 Mn\n0.501140 0.521887 0.947059 Mn\n0.726388 0.745585 0.967072 Mn\n0.135104 0.399391 0.094984 O\n0.400760 0.855480 0.011800 O\n0.837443 0.123958 0.045422 O\n0.263554 0.637460 0.108699 O\n0.668053 0.907962 0.034083 O\n0.109037 0.408412 0.206453 O\n0.935472 0.285933 0.075877 O\n0.402140 0.847025 0.125376 O\n0.847865 0.118747 0.154697 O\n0.342071 0.578906 0.215393 O\n0.612961 0.984201 0.141878 O\n0.133387 0.396574 0.318321 O\n0.964225 0.308693 0.174357 O\n0.416232 0.850188 0.235569 O\n0.851889 0.102059 0.271291 O\n0.337321 0.582906 0.330493 O\n0.575364 0.958359 0.259450 O\n0.157745 0.430463 0.421750 O\n0.962426 0.337420 0.286269 O\n0.386466 0.824115 0.354476 O\n0.793861 0.180518 0.379938 O\n0.355094 0.575141 0.435589 O\n0.574715 0.943415 0.371766 O\n0.103425 0.419150 0.539933 O\n0.931657 0.360191 0.396318 O\n0.413952 0.847810 0.457025 O\n0.855247 0.132263 0.487703 O\n0.338512 0.574149 0.550402 O\n0.583771 0.950935 0.480505 O\n0.139337 0.396566 0.651451 O\n0.977951 0.326598 0.507041 O\n0.419175 0.859084 0.567564 O\n0.853025 0.099891 0.604494 O\n0.339129 0.581527 0.664496 O\n0.576654 0.952359 0.592974 O\n0.155127 0.430568 0.755274 O\n0.959799 0.331649 0.620301 O\n0.384711 0.824433 0.688148 O\n0.793935 0.183060 0.713000 O\n0.354082 0.572761 0.769203 O\n0.574691 0.942014 0.705383 O\n0.115156 0.418260 0.872214 O\n0.929931 0.361527 0.729617 O\n0.417370 0.849639 0.789885 O\n0.856558 0.127434 0.821262 O\n0.325838 0.570171 0.886374 O\n0.577803 0.947585 0.814951 O\n0.102421 0.415741 0.981978 O\n0.971363 0.328698 0.840554 O\n0.415738 0.860396 0.901537 O\n0.841380 0.135100 0.935807 O\n0.287882 0.657054 0.993809 O\n0.588371 0.945014 0.925653 O\n0.967507 0.271385 0.959607 O\n",
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"formula_full": "Ta12 Mn24 O54",
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}