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{
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"results": [
{
"id": "jvasp-45827",
"created_at": "2022-09-04T14:38:01.356690Z",
"updated_at": "2022-09-04T14:38:01.356715Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 5.037405 -0.000717\n6.357628 0.000000 0.000000\n0.000000 -0.002270 -10.743678\nLi Fe Si O\n4 4 4 16\ndirect\n0.260192 0.232441 0.837547 Li\n0.760187 0.267557 0.161894 Li\n0.760187 0.732444 0.661894 Li\n0.260192 0.767559 0.337547 Li\n0.260838 0.529074 0.084252 Fe\n0.260838 0.470926 0.584252 Fe\n0.760863 0.970918 0.915197 Fe\n0.760863 0.029082 0.415197 Fe\n0.763869 0.228771 0.673321 Si\n0.763869 0.771229 0.173321 Si\n0.263876 0.728770 0.826125 Si\n0.263876 0.271230 0.326124 Si\n0.589211 0.242664 0.325064 O\n0.650228 0.201429 0.816601 O\n0.129563 0.056930 0.386704 O\n0.692493 0.018894 0.587698 O\n0.692493 0.981107 0.087698 O\n0.129563 0.943070 0.886704 O\n0.650228 0.798571 0.316600 O\n0.192497 0.481109 0.411745 O\n0.089205 0.742655 0.174384 O\n0.150207 0.701443 0.682840 O\n0.629550 0.556922 0.112743 O\n0.192497 0.518891 0.911746 O\n0.089205 0.257345 0.674384 O\n0.629550 0.443079 0.612743 O\n0.589211 0.757336 0.825064 O\n0.150207 0.298557 0.182840 O\n",
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"volume": 344.07647337010644,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-31872",
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"updated_at": "2022-09-04T14:38:02.984746Z",
"structure_string": "Ir4 F24\n1.0\n4.940801 -0.000000 0.000000\n-0.000000 8.527015 0.000000\n0.000000 0.000000 9.315857\nIr F\n4 24\ndirect\n0.589064 0.250000 0.126754 Ir\n0.910936 0.250000 0.626754 Ir\n0.410936 0.750000 0.873246 Ir\n0.089064 0.750000 0.373246 Ir\n0.931110 0.594504 0.257971 F\n0.068889 0.094504 0.742030 F\n0.103121 0.750000 0.754802 F\n0.896879 0.250000 0.245199 F\n0.568889 0.594504 0.757971 F\n0.603121 0.250000 0.745199 F\n0.068889 0.405497 0.742030 F\n0.431110 0.094504 0.242030 F\n0.251956 0.594416 0.988306 F\n0.717490 0.750000 0.992273 F\n0.782509 0.750000 0.492273 F\n0.431110 0.405497 0.242030 F\n0.396879 0.750000 0.254801 F\n0.751955 0.405585 0.511694 F\n0.248044 0.905585 0.488306 F\n0.282510 0.250000 0.007727 F\n0.568889 0.905497 0.757971 F\n0.748044 0.094416 0.011694 F\n0.217490 0.250000 0.507727 F\n0.931110 0.905497 0.257971 F\n0.251956 0.905585 0.988306 F\n0.248044 0.594416 0.488306 F\n0.748044 0.405585 0.011694 F\n0.751955 0.094416 0.511694 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.182121549086677,
"density_atomic": 0.07134126876299311,
"volume": 392.4797033400176,
"volume_molar": 8.441314353416528,
"formula_full": "Ir4 F24",
"formula_reduced": "IrF6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.3987703992857141,
"spacegroup": 62
},
{
"id": "jvasp-45777",
"created_at": "2022-09-04T14:38:00.196820Z",
"updated_at": "2022-09-04T14:38:00.196838Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.808427 0.000000 0.000000\n-0.000000 5.504527 0.000000\n0.000000 0.000000 9.382677\nLi V Si O\n4 4 4 16\ndirect\n0.943167 0.750000 0.612877 Li\n0.556834 0.750000 0.112877 Li\n0.443167 0.250000 0.887123 Li\n0.056834 0.250000 0.387123 Li\n0.980239 0.250000 0.723955 V\n0.519762 0.250000 0.223955 V\n0.480238 0.750000 0.776046 V\n0.019762 0.750000 0.276046 V\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.302035 0.503971 0.337535 O\n0.190168 0.750000 0.073985 O\n0.309832 0.750000 0.573985 O\n0.197965 0.996030 0.837535 O\n0.197965 0.503971 0.837535 O\n0.226585 0.250000 0.065974 O\n0.773416 0.750000 0.934027 O\n0.697966 0.003971 0.662465 O\n0.802035 0.003971 0.162465 O\n0.690168 0.250000 0.426015 O\n0.809833 0.250000 0.926015 O\n0.697966 0.496030 0.662465 O\n0.302035 0.996030 0.337535 O\n0.726585 0.750000 0.434027 O\n0.802035 0.496030 0.162465 O\n0.273416 0.250000 0.565974 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.11274784038663789,
"volume": 248.34178556309067,
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"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-40991",
"created_at": "2022-09-04T14:37:57.430102Z",
"updated_at": "2022-09-04T14:37:57.430126Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.759844 0.001694\n9.059485 0.000000 0.000000\n0.000000 -4.318854 -6.417132\nLi Mn P O\n6 2 4 16\ndirect\n0.336499 0.131255 0.332143 Li\n0.000000 0.500000 0.000000 Li\n0.663501 0.631256 0.167858 Li\n0.000000 0.000000 0.500000 Li\n0.336499 0.368745 0.832143 Li\n0.663502 0.868745 0.667858 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.167521 0.822015 0.192189 P\n0.832479 0.322015 0.307812 P\n0.167522 0.677986 0.692189 P\n0.832479 0.177985 0.807812 P\n0.465595 0.651232 0.662308 O\n0.827328 0.879642 0.992336 O\n0.534405 0.151232 0.837692 O\n0.172673 0.379642 0.507664 O\n0.754295 0.407360 0.116540 O\n0.874349 0.154792 0.291787 O\n0.125651 0.845209 0.708213 O\n0.754295 0.092640 0.616539 O\n0.827327 0.620359 0.492336 O\n0.465595 0.848769 0.162308 O\n0.172673 0.120359 0.007664 O\n0.534405 0.348768 0.337693 O\n0.245705 0.907360 0.383461 O\n0.874349 0.345209 0.791787 O\n0.245706 0.592640 0.883461 O\n0.125651 0.654792 0.208213 O\n",
"nsites": 28,
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"Mn",
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"O"
],
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"density_atomic": 0.1012103356655743,
"volume": 276.6515871710909,
"volume_molar": 5.950124283648998,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 14
},
{
"id": "jvasp-44131",
"created_at": "2022-09-04T14:38:01.629761Z",
"updated_at": "2022-09-04T14:38:01.629778Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.014000 0.000000 0.000000\n0.000000 6.332896 0.000000\n0.000000 0.000000 10.686587\nLi Co Si O\n4 4 4 16\ndirect\n0.759197 0.014294 0.160281 Li\n0.759197 0.485706 0.660281 Li\n0.259197 0.514295 0.339720 Li\n0.259197 0.985706 0.839720 Li\n0.258867 0.226793 0.585984 Co\n0.258867 0.273207 0.085984 Co\n0.758867 0.726793 0.914016 Co\n0.758867 0.773207 0.414016 Co\n0.763346 0.984050 0.670834 Si\n0.763346 0.515951 0.170834 Si\n0.263345 0.484050 0.829166 Si\n0.263345 0.015951 0.329166 Si\n0.130217 0.799833 0.389289 O\n0.697014 0.771333 0.585437 O\n0.697014 0.728668 0.085437 O\n0.130217 0.700167 0.889289 O\n0.090388 0.488140 0.175796 O\n0.647311 0.546790 0.314574 O\n0.147311 0.453210 0.685427 O\n0.590388 0.988141 0.324204 O\n0.630217 0.299833 0.110711 O\n0.197014 0.271332 0.914564 O\n0.197014 0.228668 0.414563 O\n0.630217 0.200167 0.610712 O\n0.090388 0.011860 0.675797 O\n0.147311 0.046790 0.185427 O\n0.590388 0.511860 0.824204 O\n0.647311 0.953211 0.814574 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08251488903637731,
"volume": 339.3326989466833,
"volume_molar": 7.298247419741538,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
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},
{
"id": "jvasp-57125",
"created_at": "2022-09-04T14:38:03.437251Z",
"updated_at": "2022-09-04T14:38:03.437279Z",
"structure_string": "Zn14 S14\n1.0\n1.920621 -3.326614 0.000000\n1.920621 3.326614 -0.000000\n0.000000 0.000000 43.949998\nZn S\n14 14\ndirect\n0.666667 0.333333 0.928443 Zn\n0.000000 0.000000 0.142901 Zn\n0.666667 0.333333 0.500003 Zn\n0.333333 0.666667 0.000003 Zn\n0.666667 0.333333 0.714291 Zn\n0.666667 0.333333 0.285682 Zn\n0.333333 0.666667 0.785682 Zn\n0.333333 0.666667 0.571513 Zn\n0.000000 0.000000 0.642901 Zn\n0.000000 0.000000 0.857074 Zn\n0.333333 0.666667 0.428443 Zn\n0.333333 0.666667 0.214291 Zn\n0.000000 0.000000 0.357074 Zn\n0.666667 0.333333 0.071513 Zn\n0.333333 0.666667 0.732151 S\n0.666667 0.333333 0.446356 S\n0.666667 0.333333 0.017987 S\n0.333333 0.666667 0.160760 S\n0.666667 0.333333 0.874931 S\n0.000000 0.000000 0.803540 S\n0.000000 0.000000 0.589368 S\n0.666667 0.333333 0.232151 S\n0.666667 0.333333 0.660760 S\n0.333333 0.666667 0.946356 S\n0.333333 0.666667 0.517988 S\n0.000000 0.000000 0.303540 S\n0.000000 0.000000 0.089368 S\n0.333333 0.666667 0.374931 S\n",
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"elements": [
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"formula_full": "Zn14 S14",
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"spacegroup": 186
},
{
"id": "jvasp-33364",
"created_at": "2022-09-04T14:37:57.624552Z",
"updated_at": "2022-09-04T14:37:57.624572Z",
"structure_string": "H14 S2 N4 O8\n1.0\n5.437647 -0.019383 1.517336\n1.885072 5.040786 1.622585\n0.042706 -0.038338 8.367961\nH S N O\n14 2 4 8\ndirect\n0.799069 0.802247 0.964950 H\n0.075751 0.219730 0.505210 H\n0.182518 0.870145 0.364340 H\n0.817483 0.129856 0.635661 H\n0.183270 0.760723 0.579749 H\n0.816731 0.239278 0.420252 H\n0.232494 0.400093 0.846271 H\n0.924249 0.780271 0.494790 H\n0.340205 0.068970 0.858136 H\n0.659796 0.931031 0.141865 H\n0.007976 0.249233 0.889863 H\n0.992024 0.750767 0.110137 H\n0.200931 0.197754 0.035051 H\n0.767507 0.599908 0.153730 H\n0.588038 0.631051 0.722154 S\n0.411963 0.368950 0.277847 S\n0.192158 0.226277 0.908204 N\n0.807843 0.773724 0.091797 N\n0.066280 0.867298 0.485033 N\n0.933720 0.132703 0.514967 N\n0.656086 0.813905 0.785019 O\n0.683248 0.660952 0.535481 O\n0.316752 0.339049 0.464520 O\n0.706679 0.352630 0.808582 O\n0.293322 0.647371 0.191418 O\n0.295422 0.703376 0.757786 O\n0.704578 0.296625 0.242214 O\n0.343914 0.186095 0.214981 O\n",
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],
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"formula_full": "H14 S2 N4 O8",
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{
"id": "jvasp-46760",
"created_at": "2022-09-04T14:38:01.825728Z",
"updated_at": "2022-09-04T14:38:01.825758Z",
"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n0.000000 4.727147 -0.002155\n6.104367 0.000000 0.000000\n0.000000 -0.018212 -10.487832\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n-0.000820 0.252269 0.996785 Li\n-0.000820 0.747732 0.996785 Li\n0.499458 0.748855 0.502437 Li\n0.499458 0.251145 0.502437 Li\n0.026575 0.000000 0.279065 Ti\n0.971645 0.500000 0.718678 Mn\n0.527549 0.500000 0.218813 Mn\n0.472042 0.000000 0.780983 Mn\n0.080918 0.500000 0.409124 P\n0.414060 0.500000 0.909248 P\n0.590580 0.000000 0.092528 P\n0.913566 0.000000 0.590222 P\n0.210857 0.702936 0.337744 O\n0.238135 0.000000 0.591794 O\n0.266594 0.000000 0.095482 O\n0.281052 0.297426 0.839703 O\n0.281052 0.702574 0.839703 O\n0.288570 0.500000 0.046313 O\n0.714603 0.000000 0.955864 O\n0.780438 0.202406 0.659600 O\n0.728302 0.200836 0.163352 O\n0.738714 0.500000 0.907383 O\n0.756691 0.500000 0.408031 O\n0.780438 0.797595 0.659600 O\n0.210857 0.297065 0.337744 O\n0.787821 0.000000 0.452801 O\n0.728302 0.799165 0.163352 O\n0.213374 0.500000 0.544429 O\n",
"nsites": 28,
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],
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"volume": 302.6396384320448,
"volume_molar": 6.509066079261713,
"formula_full": "Li4 Ti1 Mn3 P4 O16",
"formula_reduced": "Li4TiMn3(PO4)4",
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"spacegroup": 6
},
{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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"volume": 488.00886760026566,
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"formula_full": "Tl4 I6 O18",
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"formula_anonymous": "A2B3C9",
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},
{
"id": "jvasp-40648",
"created_at": "2022-09-04T14:37:57.685347Z",
"updated_at": "2022-09-04T14:37:57.685375Z",
"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.067179 0.102228 0.019513\n2.877247 5.175638 -0.004079\n-0.002767 -0.136867 -10.404070\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.674211 0.332260 0.900560 Li\n-0.009502 0.009419 0.004198 Li\n0.003228 0.012425 0.486506 Li\n0.335539 0.669322 0.391821 Li\n0.816962 0.643177 0.223798 Nb\n0.173281 0.805913 0.710070 Nb\n0.681143 0.830002 0.725010 Nb\n0.817957 0.181512 0.217798 Fe\n0.170428 0.352333 0.707204 Fe\n0.334464 0.160493 0.216582 Fe\n0.639550 0.294654 0.493441 Sb\n0.320183 0.647494 0.018977 Sb\n0.127772 0.311485 0.116504 O\n0.145502 0.831167 0.103001 O\n0.373810 0.693813 0.595249 O\n0.513925 0.509879 0.809322 O\n0.025192 0.519250 0.831846 O\n0.866629 0.701537 0.602335 O\n0.976896 0.491189 0.334999 O\n0.523306 0.032584 0.332978 O\n0.845729 0.152784 0.601427 O\n0.004187 0.994646 0.820166 O\n0.982320 0.003475 0.307463 O\n0.662361 0.340150 0.100083 O\n0.495794 0.983208 0.819869 O\n0.299810 0.135624 0.596311 O\n0.515125 0.498175 0.326828 O\n0.683900 0.862033 0.113502 O\n",
"nsites": 28,
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],
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"density_atomic": 0.084910283643446,
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"volume_molar": 7.092357370148573,
"formula_full": "Li4 Nb3 Fe3 Sb2 O16",
"formula_reduced": "Li4Nb3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-45779",
"created_at": "2022-09-04T14:38:00.261274Z",
"updated_at": "2022-09-04T14:38:00.261301Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n0.000000 4.918869 -0.000302\n11.423305 0.000000 0.000000\n0.000000 -0.000344 -5.033124\nLi V O F\n8 4 4 12\ndirect\n0.000000 0.789216 0.000000 Li\n0.000000 0.654014 0.500000 Li\n0.000000 0.362916 0.000000 Li\n0.000000 0.222733 0.500000 Li\n0.500001 0.722726 0.499999 Li\n0.500000 0.289215 -0.000000 Li\n0.500001 0.154019 0.499999 Li\n0.500000 0.862910 -0.000000 Li\n0.000000 0.931518 0.500000 V\n0.000000 0.052971 0.000000 V\n0.500001 0.431521 0.499999 V\n0.500000 0.552973 -0.000000 V\n0.792281 0.938381 0.177817 O\n0.707724 0.438382 0.177812 O\n0.292277 0.438382 0.822187 O\n0.207720 0.938381 0.822182 O\n0.231549 0.062531 0.334697 F\n0.224852 0.803849 0.326358 F\n0.219694 0.188555 0.818262 F\n0.280307 0.688552 0.818263 F\n0.275153 0.303850 0.326353 F\n0.268450 0.562529 0.334701 F\n0.731551 0.562529 0.665297 F\n0.719694 0.688552 0.181736 F\n0.724848 0.303850 0.673646 F\n0.775149 0.803849 0.673641 F\n0.780307 0.188555 0.181737 F\n0.768452 0.062531 0.665302 F\n",
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"elements": [
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],
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"density_atomic": 0.09900642303147705,
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{
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"formula_full": "Hf10 Sb18",
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}