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{
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"results": [
{
"id": "mp-13089",
"created_at": "2022-09-04T14:45:27.699411Z",
"structure_string": "Cu2 Sn1 Te3\n1.0\n-2.204955 3.056834 6.546773\n2.204955 -3.056834 6.546773\n2.204955 3.056834 -6.546773\nCu Sn Te\n2 1 3\ndirect\n0.090242 0.829693 0.260550 Cu\n0.430857 0.170307 0.260550 Cu\n0.733847 0.500000 0.233847 Sn\n0.661540 0.680290 0.981250 Te\n0.300960 0.319710 0.981250 Te\n0.040552 0.000000 0.040552 Te\n",
"nsites": 6,
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"elements": [
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"Sn",
"Te"
],
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"density": 5.913791329386556,
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"volume": 176.50575074504184,
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"formula_full": "Cu2 Sn1 Te3",
"formula_reduced": "Cu2SnTe3",
"formula_anonymous": "AB2C3",
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{
"id": "mp-1361638",
"created_at": "2022-09-04T14:45:27.715096Z",
"structure_string": "Zn4 Sn4 As4 O20\n1.0\n8.705529 0.000000 0.000000\n0.000000 6.863445 0.000000\n0.000000 0.444049 8.027768\nZn Sn As O\n4 4 4 20\ndirect\n0.939315 0.222176 0.691967 Zn\n0.439315 0.777824 0.308033 Zn\n0.058765 0.245838 0.220560 Zn\n0.558765 0.754162 0.779440 Zn\n0.252205 0.992137 0.747058 Sn\n0.752205 0.007863 0.252942 Sn\n0.744522 0.510404 0.244152 Sn\n0.244522 0.489596 0.755848 Sn\n0.102021 0.762049 0.129258 As\n0.602021 0.237951 0.870742 As\n0.899753 0.739324 0.623864 As\n0.399753 0.260676 0.376136 As\n0.204957 0.776352 0.942921 O\n0.704957 0.223648 0.057079 O\n0.798412 0.767831 0.436016 O\n0.298412 0.232169 0.563984 O\n0.220594 0.778434 0.296158 O\n0.720594 0.221566 0.703842 O\n0.776806 0.747691 0.788398 O\n0.276806 0.252309 0.211602 O\n0.004185 0.542016 0.135261 O\n0.504185 0.457984 0.864739 O\n0.027085 0.935829 0.630986 O\n0.527085 0.064171 0.369014 O\n0.974154 0.959157 0.131812 O\n0.474154 0.040843 0.868188 O\n0.996143 0.520050 0.623071 O\n0.496143 0.479950 0.376929 O\n0.124691 0.206687 0.838450 O\n0.624691 0.793313 0.161550 O\n0.876321 0.214716 0.360850 O\n0.376321 0.785284 0.639150 O\n",
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"elements": [
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"Sn",
"As",
"O"
],
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"density": 4.694883460886863,
"density_atomic": 0.0667141321505987,
"volume": 479.6584916635662,
"volume_molar": 9.026784229772758,
"formula_full": "Zn4 Sn4 As4 O20",
"formula_reduced": "ZnSnAsO5",
"formula_anonymous": "ABCD5",
"energy": -193.75798059,
"energy_per_atom": -6.0549368934375,
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"band_gap": 1.2799,
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"is_magnetic": false,
"total_magnetization": 6.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.639000Z",
"spacegroup": 4
},
{
"id": "mp-615529",
"created_at": "2022-09-04T14:45:27.719869Z",
"structure_string": "Os4 Pt2 C20 O20\n1.0\n7.144748 0.000000 0.000000\n2.464704 8.779054 0.000000\n1.905036 1.514966 12.843943\nOs Pt C O\n4 2 20 20\ndirect\n0.625327 0.619529 0.698336 Os\n0.417930 0.834808 0.848651 Os\n0.374673 0.380471 0.301664 Os\n0.582070 0.165192 0.151349 Os\n0.643656 0.112809 0.359155 Pt\n0.356344 0.887191 0.640845 Pt\n0.774958 0.480694 0.800997 C\n0.277802 0.476371 0.425615 C\n0.722198 0.523629 0.574385 C\n0.408561 0.520545 0.723561 C\n0.379637 0.838545 0.501879 C\n0.799723 0.260835 0.140047 C\n0.806389 0.748929 0.655641 C\n0.620363 0.161455 0.498121 C\n0.622478 0.944663 0.813457 C\n0.193611 0.251071 0.344359 C\n0.832244 0.920091 0.349848 C\n0.200277 0.739165 0.859953 C\n0.471193 0.285878 0.030670 C\n0.225042 0.519306 0.199003 C\n0.167756 0.079909 0.650152 C\n0.254013 0.007811 0.911060 C\n0.528807 0.714122 0.969330 C\n0.591439 0.479455 0.276439 C\n0.745987 0.992189 0.088940 C\n0.377522 0.055337 0.186543 C\n0.841253 0.888030 0.047715 O\n0.608506 0.193120 0.581837 O\n0.714047 0.543192 0.267860 O\n0.285953 0.456808 0.732140 O\n0.064891 0.689369 0.869675 O\n0.949958 0.804670 0.347122 O\n0.783400 0.468346 0.497694 O\n0.391494 0.806880 0.418163 O\n0.263228 0.982905 0.201854 O\n0.860521 0.400918 0.865811 O\n0.050042 0.195330 0.652878 O\n0.736772 0.017095 0.798146 O\n0.139479 0.599082 0.134189 O\n0.596601 0.639261 0.041497 O\n0.082917 0.178517 0.378114 O\n0.935109 0.310631 0.130325 O\n0.917083 0.821483 0.621886 O\n0.216600 0.531654 0.502306 O\n0.158747 0.111970 0.952285 O\n0.403399 0.360739 0.958503 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-O-Os-Pt",
"density": 3.5272781209595645,
"density_atomic": 0.05709851668423618,
"volume": 805.6251312864619,
"volume_molar": 10.546930305218595,
"formula_full": "Os4 Pt2 C20 O20",
"formula_reduced": "Os2Pt(CO)10",
"formula_anonymous": "AB2C10D10",
"energy": -383.47448736,
"energy_per_atom": -8.336401899130435,
"energy_above_hull": null,
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"band_gap": 2.5084,
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"is_magnetic": false,
"total_magnetization": 0.0013176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.716000Z",
"spacegroup": 2
},
{
"id": "mp-1224175",
"created_at": "2022-09-04T14:45:27.734410Z",
"structure_string": "In3 Cu1 Se5\n1.0\n5.890873 0.000000 0.000000\n2.920527 6.592481 0.000000\n2.903654 0.043662 6.644280\nIn Cu Se\n3 1 5\ndirect\n0.806511 0.812045 0.589166 In\n0.623350 0.598626 0.201292 In\n0.397654 0.383031 0.806156 In\n0.978485 0.008978 0.002426 Cu\n0.056788 0.270192 0.117092 Se\n0.882011 0.104088 0.696928 Se\n0.635408 0.929014 0.291225 Se\n0.421323 0.718231 0.906065 Se\n0.248471 0.475796 0.489650 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"In",
"Cu",
"Se"
],
"chemical_system": "Cu-In-Se",
"density": 5.166304366387589,
"density_atomic": 0.03487916156293766,
"volume": 258.0337254884972,
"volume_molar": 17.265726841321445,
"formula_full": "In3 Cu1 Se5",
"formula_reduced": "In3CuSe5",
"formula_anonymous": "AB3C5",
"energy": -36.512457,
"energy_per_atom": -4.056939666666667,
"energy_above_hull": null,
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"energy_uncorrected": -34.152457,
"band_gap": 0.2720000000000002,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.910000Z",
"spacegroup": 1
},
{
"id": "mp-1198168",
"created_at": "2022-09-04T14:45:27.762394Z",
"structure_string": "Fe10 B12 O36\n1.0\n3.912037 0.000000 0.000000\n0.000000 11.969284 0.000000\n0.000000 0.000000 15.932559\nFe B O\n10 12 36\ndirect\n0.000000 0.370111 0.616134 Fe\n0.000000 0.370111 0.383866 Fe\n0.500000 0.629889 0.883866 Fe\n0.500000 0.629889 0.116134 Fe\n0.000000 0.446743 0.809671 Fe\n0.000000 0.446743 0.190329 Fe\n0.500000 0.553257 0.690329 Fe\n0.500000 0.553257 0.309671 Fe\n0.000000 0.490958 0.000000 Fe\n0.500000 0.509042 0.500000 Fe\n0.000000 0.120744 0.625185 B\n0.000000 0.120744 0.374815 B\n0.500000 0.879256 0.874815 B\n0.500000 0.879256 0.125185 B\n0.000000 0.201574 0.767493 B\n0.000000 0.201574 0.232507 B\n0.500000 0.798426 0.732507 B\n0.500000 0.798426 0.267493 B\n0.000000 0.245819 0.922610 B\n0.000000 0.245819 0.077390 B\n0.500000 0.754181 0.577390 B\n0.500000 0.754181 0.422610 B\n0.500000 0.543573 0.000000 O\n0.000000 0.456427 0.500000 O\n0.500000 0.481598 0.807164 O\n0.500000 0.481598 0.192836 O\n0.000000 0.518402 0.692836 O\n0.000000 0.518402 0.307164 O\n0.500000 0.415618 0.609813 O\n0.500000 0.415618 0.390187 O\n0.000000 0.584382 0.890187 O\n0.000000 0.584382 0.109813 O\n0.000000 0.361104 0.915793 O\n0.000000 0.361104 0.084207 O\n0.500000 0.638896 0.584207 O\n0.500000 0.638896 0.415793 O\n0.000000 0.309866 0.738257 O\n0.000000 0.309866 0.261743 O\n0.500000 0.690134 0.761743 O\n0.500000 0.690134 0.238257 O\n0.000000 0.218242 0.581290 O\n0.000000 0.218242 0.418710 O\n0.500000 0.781758 0.918710 O\n0.500000 0.781758 0.081290 O\n0.000000 0.195161 0.000000 O\n0.500000 0.804839 0.500000 O\n0.000000 0.113705 0.712439 O\n0.000000 0.113705 0.287561 O\n0.500000 0.886295 0.787561 O\n0.500000 0.886295 0.212439 O\n0.000000 0.178609 0.852322 O\n0.000000 0.178609 0.147678 O\n0.500000 0.821391 0.647678 O\n0.500000 0.821391 0.352322 O\n0.000000 0.020015 0.584265 O\n0.000000 0.020015 0.415735 O\n0.500000 0.979985 0.915735 O\n0.500000 0.979985 0.084265 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 2.813809026391377,
"density_atomic": 0.07774479678397711,
"volume": 746.0306335504316,
"volume_molar": 7.746037045711512,
"formula_full": "Fe10 B12 O36",
"formula_reduced": "Fe5(BO3)6",
"formula_anonymous": "A5B6C18",
"energy": -462.9414454,
"energy_per_atom": -7.98174905862069,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:01.303000Z",
"spacegroup": 59
},
{
"id": "mp-753761",
"created_at": "2022-09-04T14:45:27.611352Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.446545 4.988432 -0.000137\n0.000062 -0.000184 6.514329\n8.681316 0.078774 0.000078\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.786721 0.250016 0.111754 Li\n0.213438 0.750022 0.896648 Li\n0.268696 0.024643 0.268608 Li\n0.268724 0.475395 0.268588 Li\n0.729042 0.522365 0.730966 Li\n0.729025 0.977661 0.730963 Li\n0.781310 0.749780 0.341219 Mn\n0.199776 0.250137 0.665144 Cr\n0.736078 0.249920 0.408787 P\n0.271639 0.750032 0.589085 P\n0.684796 0.750000 0.036377 C\n0.308315 0.250030 0.963333 C\n0.933641 0.749997 0.062322 O\n0.397587 0.250042 0.099068 O\n0.501136 0.749980 0.154737 O\n0.187809 0.749973 0.423119 O\n0.425198 0.250024 0.416358 O\n0.585244 0.749976 0.578687 O\n0.821853 0.250031 0.575491 O\n0.478471 0.250025 0.837336 O\n0.612796 0.750008 0.895785 O\n0.056100 0.250035 0.947350 O\n0.852527 0.064486 0.310517 O\n0.852619 0.435358 0.310464 O\n0.158761 0.935945 0.688633 O\n0.158699 0.564116 0.688659 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Mn",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-Mn-O-P",
"density": 2.701223719131848,
"density_atomic": 0.09223737712316007,
"volume": 281.8813892038958,
"volume_molar": 6.528959243885404,
"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
"formula_reduced": "Li6MnCrP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -191.34018484,
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"updated_at": "2021-11-28T01:37:01.978000Z",
"spacegroup": 6
},
{
"id": "mp-1201121",
"created_at": "2022-09-04T14:45:27.625971Z",
"structure_string": "Cu4 Te4 Pb12 C4 O40\n1.0\n9.523735 0.000000 0.000000\n0.000000 9.573819 0.000000\n0.000000 0.000000 10.492619\nCu Te Pb C O\n4 4 12 4 40\ndirect\n0.559543 0.397885 0.118113 Cu\n0.440457 0.897885 0.881887 Cu\n0.559543 0.897885 0.381887 Cu\n0.440457 0.397885 0.618113 Cu\n0.463411 0.251987 0.886437 Te\n0.536589 0.751987 0.113563 Te\n0.463411 0.751987 0.613563 Te\n0.536589 0.251987 0.386437 Te\n0.243510 0.555594 0.917221 Pb\n0.756490 0.055594 0.082779 Pb\n0.243510 0.055594 0.582779 Pb\n0.756490 0.555594 0.417221 Pb\n0.285761 0.587191 0.302407 Pb\n0.714239 0.087191 0.697593 Pb\n0.285761 0.087191 0.197593 Pb\n0.714239 0.587191 0.802407 Pb\n0.968109 0.444323 0.130310 Pb\n0.031891 0.944323 0.869690 Pb\n0.968109 0.944323 0.369690 Pb\n0.031891 0.444323 0.630310 Pb\n0.973823 0.285378 0.873081 C\n0.026177 0.785378 0.126919 C\n0.973823 0.785378 0.626919 C\n0.026177 0.285378 0.373081 C\n0.977701 0.423166 0.870990 O\n0.022299 0.923166 0.129010 O\n0.977701 0.923166 0.629010 O\n0.022299 0.423166 0.370990 O\n0.976451 0.218606 0.765197 O\n0.023549 0.718606 0.234803 O\n0.976451 0.718606 0.734803 O\n0.023549 0.218606 0.265197 O\n0.970649 0.222395 0.981833 O\n0.029351 0.722395 0.018167 O\n0.970649 0.722395 0.518167 O\n0.029351 0.222395 0.481833 O\n0.334928 0.337289 0.760200 O\n0.665072 0.837289 0.239800 O\n0.334928 0.837289 0.739800 O\n0.665072 0.337289 0.260200 O\n0.623306 0.297811 0.779532 O\n0.376694 0.797811 0.220468 O\n0.623306 0.797811 0.720468 O\n0.376694 0.297811 0.279532 O\n0.512766 0.566444 0.195582 O\n0.487234 0.066444 0.804418 O\n0.512766 0.066444 0.304418 O\n0.487234 0.566444 0.695582 O\n0.591929 0.229874 0.036083 O\n0.408071 0.729874 0.963917 O\n0.591929 0.729874 0.463917 O\n0.408071 0.229874 0.536083 O\n0.469975 0.441570 0.965748 O\n0.530025 0.941570 0.034252 O\n0.469975 0.941570 0.534252 O\n0.530025 0.441570 0.465748 O\n0.302539 0.184674 0.977896 O\n0.697461 0.684674 0.022104 O\n0.302539 0.684674 0.522104 O\n0.697461 0.184674 0.477896 O\n0.200742 0.490483 0.119837 O\n0.799258 0.990483 0.880163 O\n0.200742 0.990483 0.380163 O\n0.799258 0.490483 0.619837 O\n",
"nsites": 64,
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"elements": [
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"Pb",
"C",
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],
"chemical_system": "C-Cu-O-Pb-Te",
"density": 6.836895918643019,
"density_atomic": 0.06689652452790935,
"volume": 956.7014198667239,
"volume_molar": 9.002172837076987,
"formula_full": "Cu4 Te4 Pb12 C4 O40",
"formula_reduced": "CuTePb3CO10",
"formula_anonymous": "ABCD3E10",
"energy": -400.20077878,
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"updated_at": "2021-11-28T01:37:00.073000Z",
"spacegroup": 29
},
{
"id": "mp-774348",
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{
"id": "mp-865224",
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{
"id": "mp-1224518",
"created_at": "2022-09-04T14:45:27.772020Z",
"structure_string": "K1 Gd1 Nb6 Cl18\n1.0\n9.050634 -4.721233 0.000000\n9.050634 4.721233 0.000000\n6.587818 0.000000 7.797734\nK Gd Nb Cl\n1 1 6 18\ndirect\n0.722131 0.722131 0.722131 K\n0.998577 0.998577 0.998577 Gd\n0.350680 0.584601 0.703452 Nb\n0.584601 0.703452 0.350680 Nb\n0.703452 0.350680 0.584601 Nb\n0.649701 0.414350 0.297981 Nb\n0.414350 0.297981 0.649701 Nb\n0.297981 0.649701 0.414350 Nb\n0.842210 0.311220 0.026553 Cl\n0.311220 0.026553 0.842210 Cl\n0.026553 0.842210 0.311220 Cl\n0.158309 0.692094 0.970081 Cl\n0.692094 0.970081 0.158309 Cl\n0.970081 0.158309 0.692094 Cl\n0.563751 0.424453 0.839420 Cl\n0.424453 0.839420 0.563751 Cl\n0.839420 0.563751 0.424453 Cl\n0.437093 0.574711 0.161140 Cl\n0.574711 0.161140 0.437093 Cl\n0.161140 0.437093 0.574711 Cl\n0.227193 0.359061 0.915757 Cl\n0.359061 0.915757 0.227193 Cl\n0.915757 0.227193 0.359061 Cl\n0.773633 0.640982 0.083366 Cl\n0.640982 0.083366 0.773633 Cl\n0.083366 0.773632 0.640982 Cl\n",
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"spacegroup": 146
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{
"id": "mp-777427",
"created_at": "2022-09-04T14:45:29.399554Z",
"structure_string": "Li4 Mn2 V3 Sn3 O16\n1.0\n6.125091 0.000000 0.000000\n3.030438 5.332012 0.000000\n0.024531 0.001953 10.003534\nLi Mn V Sn O\n4 2 3 3 16\ndirect\n0.673094 0.650280 0.888149 Li\n0.989739 0.027373 0.995051 Li\n0.988821 0.016251 0.500791 Li\n0.338483 0.326944 0.393462 Li\n0.665022 0.663802 0.501094 Mn\n0.335834 0.333358 0.996997 Mn\n0.832343 0.338978 0.216985 V\n0.177850 0.160414 0.717365 V\n0.666041 0.166872 0.713217 V\n0.831560 0.832967 0.214772 Sn\n0.337030 0.832165 0.215156 Sn\n0.168315 0.658418 0.714979 Sn\n0.840390 0.847941 0.603822 O\n0.519416 0.969342 0.335494 O\n0.671169 0.658652 0.100167 O\n0.994968 0.010904 0.319544 O\n0.996100 0.004973 0.814674 O\n0.303010 0.866241 0.604105 O\n0.967625 0.497232 0.327536 O\n0.522707 0.507586 0.329874 O\n0.148448 0.697284 0.096253 O\n0.832946 0.308679 0.613300 O\n0.489016 0.473620 0.829762 O\n0.037379 0.454121 0.828246 O\n0.342054 0.318721 0.604569 O\n0.689508 0.176551 0.107260 O\n0.492580 0.032628 0.819499 O\n0.148852 0.167703 0.105716 O\n",
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"formula_full": "Li4 Mn2 V3 Sn3 O16",
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{
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"created_at": "2022-09-04T14:45:29.403450Z",
"structure_string": "Li2 Ti4 O8\n1.0\n2.955189 0.000000 0.000000\n0.000000 5.112620 0.000000\n0.000000 0.000000 9.765715\nLi Ti O\n2 4 8\ndirect\n0.000000 0.312590 0.966959 Li\n0.000000 0.687410 0.466959 Li\n0.500000 0.773100 0.856604 Ti\n0.500000 0.226900 0.356604 Ti\n0.000000 0.265800 0.638286 Ti\n0.000000 0.734200 0.138286 Ti\n0.500000 0.945396 0.222777 O\n0.000000 0.947161 0.965298 O\n0.000000 0.052839 0.465298 O\n0.500000 0.054604 0.722777 O\n0.000000 0.460599 0.284713 O\n0.500000 0.461206 0.534083 O\n0.500000 0.538794 0.034083 O\n0.000000 0.539401 0.784713 O\n",
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]
}