# systems

unique_id: 7fc035e29378f302b60be5bf91b3969d
username: fafb
key_value_pairs:
  {"name": "Re4S8_C_ads2", "host": "Re4S8", "dopant": "C", "site": "ads2", "depth": 1.3261787329839758, "conv1": -0.00418089, "conv2": -2.88543e-05, "en1": -360.21339311, "en2": -360.20838599, "defecttype": "adsorbate", "extension_factor": 1.0232581681251534, "supercell": 221, "dopant_chemical_potential": -9.2282470075, "eform": 6.463329687500004, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 2, "converged": true}


unique_id: ddcfff7daeba52e13c95e99474dc408d
username: fafb
key_value_pairs:
  {"name": "NiSe2_Rb_int2", "host": "NiSe2", "dopant": "Rb", "site": "int2", "depth": 1.5098649892100002, "conv1": -0.0342035, "conv2": -0.0197462, "en1": -119.04727406, "en2": -119.18146995, "defecttype": "adsorbate", "extension_factor": 1.820834444745664, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": 1.4188951750000114, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e349fba28ef67d7645411534cfb96d1f
username: fafb
key_value_pairs:
  {"name": "PtS2_Se_int2", "host": "PtS2", "dopant": "Se", "site": "int2", "depth": 0.8991882123636455, "conv1": 0.00648166, "conv2": -0.0106663, "en1": -136.69421166, "en2": -136.75330155, "defecttype": "interstitial", "extension_factor": 1.1796459913481268, "supercell": 331, "dopant_chemical_potential": -3.5038482133333333, "eform": 6.605365413333322, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 5446d1949bcf7b164a00976d0c218460
username: fafb
key_value_pairs:
  {"name": "O2Ti_Li_int1", "host": "TiO2", "dopant": "Li", "site": "int1", "depth": -1.930649580492276, "conv1": -0.00340135, "conv2": -0.000321682, "en1": -427.71697206, "en2": -427.74824741, "defecttype": "adsorbate", "extension_factor": 1.6338050630675929, "supercell": 441, "dopant_chemical_potential": -1.90645214, "eform": -2.1968433699999528, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: cadbfcedd3ddec7339d587c2e6f5d01e
username: fafb
key_value_pairs:
  {"name": "MoSSe_Be_int3", "host": "MoSSe", "dopant": "Be", "site": "int3", "depth": 0.7973126198489505, "conv1": -0.00216214, "conv2": -9.59817e-05, "en1": -336.69131405, "en2": -336.70957614, "defecttype": "interstitial", "extension_factor": 1.0421760423127475, "supercell": 441, "dopant_chemical_potential": -3.758531975, "eform": 2.2725955950000016, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 2, "converged": true}


unique_id: 34e6c4aacfd0411c5fe3df9d0bb652f7
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Ga_ads0", "host": "Pd2Se4", "dopant": "Ga", "site": "ads0", "depth": 3.9380045033746276, "conv1": -0.00308172, "conv2": -0.0117157999999999, "en1": -105.97277474, "en2": -106.02417607, "defecttype": "adsorbate", "extension_factor": 1.0678101514858458, "supercell": 221, "dopant_chemical_potential": -2.92144759375, "eform": 1.197602633750006, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": true}


unique_id: e6b2f1ac025b39f57bac4575bd9b5457
username: fafb
key_value_pairs:
  {"name": "MoSSe_Gd_ads3", "host": "MoSSe", "dopant": "Gd", "site": "ads3", "depth": -2.630335741486288, "conv1": 0.000212705, "conv2": -3.93226e-05, "en1": -336.46795632, "en2": -336.46267752, "defecttype": "adsorbate", "extension_factor": 0.9217447198263304, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 3, "converged": true}


unique_id: 5b2dfc7284f75f771ca3ad09e5a0b650
username: fafb
key_value_pairs:
  {"name": "NiSe2_S_ads1", "host": "NiSe2", "dopant": "S", "site": "ads1", "depth": 2.101060802249932, "conv1": 0.00226389, "conv2": -0.000341858, "en1": -123.2013575, "en2": -123.25149253, "defecttype": "adsorbate", "extension_factor": 1.1537540411317844, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -0.0793047899999885, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 4b25e70e89ee5c94499ee5a837f9fa16
username: fafb
key_value_pairs:
  {"name": "NiSe2_Bi_int0", "host": "NiSe2", "dopant": "Bi", "site": "int0", "depth": 0.012316914764400614, "conv1": 1.01207, "conv2": 0.112759, "en1": -113.31880528, "en2": -116.38955348, "defecttype": "interstitial", "extension_factor": 3.58745623131319, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 7.160055791666667, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 5, "converged": false}


unique_id: 6fdc0bb3b3547fa98a89a4a93c3d8748
username: fafb
key_value_pairs:
  {"name": "MoSSe_Ta_ads2", "host": "MoSSe", "dopant": "Ta", "site": "ads2", "depth": 1.9613612709791803, "conv1": -0.00526788, "conv2": -0.0174939, "en1": -340.87221488, "en2": -340.96474472, "defecttype": "adsorbate", "extension_factor": 0.9139924773059446, "supercell": 441, "dopant_chemical_potential": -11.81970551, "eform": 6.078600550000028, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 5, "converged": true}


unique_id: a68acdc4bdb487b5ab1a2a7c4d109b54
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_N_int1", "host": "Pd2Se4", "dopant": "N", "site": "int1", "depth": 0.22330043138577596, "conv1": -0.0101217, "conv2": -0.00910592, "en1": -107.45136198, "en2": -107.58392446, "defecttype": "interstitial", "extension_factor": 1.4177905631555867, "supercell": 221, "dopant_chemical_potential": -8.34141351, "eform": 5.057820159999997, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": true}


unique_id: b39f892cb6d23a23fbabb7f485b10357
username: fafb
key_value_pairs:
  {"name": "Re4S8_Ru_ads0", "host": "Re4S8", "dopant": "Ru", "site": "ads0", "depth": 2.190797437124896, "conv1": -0.00249092, "conv2": -0.000540848, "en1": -361.44740138, "en2": -361.44224304, "defecttype": "adsorbate", "extension_factor": 0.926528424338946, "supercell": 221, "dopant_chemical_potential": -9.241992205, "eform": 5.243217835000023, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 2, "converged": true}


unique_id: 3e3a3f401a3173aadba98e791471322e
username: fafb
key_value_pairs:
  {"name": "NiSe2_Er_ads0", "host": "NiSe2", "dopant": "Er", "site": "ads0", "depth": 2.655525424246378, "conv1": -0.00789464, "conv2": -0.00131122, "en1": -122.17760073, "en2": -122.45390604, "defecttype": "adsorbate", "extension_factor": 0.982054198200978, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 6532e91fdb2aa1b145484c43c43d7526
username: fafb
key_value_pairs:
  {"name": "P4_Os_ads1", "host": "P4", "dopant": "Os", "site": "ads1", "depth": 1.9491276486700655, "conv1": -0.00451411, "conv2": -0.00208452, "en1": -349.97334720000003, "en2": -349.9934729, "defecttype": "adsorbate", "extension_factor": 0.8864642678653272, "supercell": 441, "dopant_chemical_potential": -11.25578988, "eform": 3.2127664900000266, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 2, "converged": true}


unique_id: 54568285e5af0a4e80b4724e4736a53c
username: fafb
key_value_pairs:
  {"name": "MoSSe_Al_int3", "host": "MoSSe", "dopant": "Al", "site": "int3", "depth": 0.6340721637720685, "conv1": -0.00487958, "conv2": -0.00143, "en1": -334.43202362, "en2": -334.43679016, "defecttype": "interstitial", "extension_factor": 1.098268090473505, "supercell": 441, "dopant_chemical_potential": -3.7374191225, "eform": 4.52426872250004, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": true}


unique_id: daf7502f967433f1b312ef42bc58aa98
username: fafb
key_value_pairs:
  {"name": "PtSe2_Os_ads0", "host": "PtSe2", "dopant": "Os", "site": "ads0", "depth": 2.772938003257571, "conv1": -0.00469559, "conv2": -1.82896e-05, "en1": -133.41832286, "en2": -133.43363885, "defecttype": "adsorbate", "extension_factor": 0.9598367761036618, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 7.379723880000019, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: da7f18705484476bf4f8affce24c32d3
username: fafb
key_value_pairs:
  {"name": "Re4S8_Rh_int0", "host": "Re4S8", "dopant": "Rh", "site": "int0", "depth": -0.6881377418865872, "conv1": -0.92598, "conv2": -0.0167516, "en1": -333.59884236, "en2": -337.77743512, "defecttype": "interstitial", "extension_factor": 2.391342119040504, "supercell": 221, "dopant_chemical_potential": -7.24930329, "eform": 26.91533684000001, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 1, "converged": false}


unique_id: 51733c13a6d3754226743e1d1c69f6f3
username: fafb
key_value_pairs:
  {"name": "MoSSe_In_ads1", "host": "MoSSe", "dopant": "In", "site": "ads1", "depth": 2.2849093799916327, "conv1": -0.962688, "conv2": -0.0441082, "en1": -341.54758296, "en2": -340.62732043, "defecttype": "adsorbate", "extension_factor": 1.0476997203357412, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -2.867447169999972, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 1, "converged": false}


unique_id: c810f241e677b625716f72e68d6b4660
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_S_ads1", "host": "Pd2Se4", "dopant": "S", "site": "ads1", "depth": 2.874052641010262, "conv1": -0.0037227, "conv2": -0.00225833, "en1": -106.24802401, "en2": -106.26417782, "defecttype": "adsorbate", "extension_factor": 1.019564915636557, "supercell": 221, "dopant_chemical_potential": -3.50545684, "eform": 1.5416101300000014, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 2, "converged": true}


unique_id: 5e374466288e73cb393188d8940ae720
username: fafb
key_value_pairs:
  {"name": "MoSSe_Rh_int0", "host": "MoSSe", "dopant": "Rh", "site": "int0", "depth": 0.10522641301782097, "conv1": -1.77115, "conv2": -0.0414202, "en1": -286.64723028, "en2": -294.90202353, "defecttype": "adsorbate", "extension_factor": 3.515312715775148, "supercell": 441, "dopant_chemical_potential": -7.24930329, "eform": 47.57091952000002, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 11, "converged": false}


unique_id: bdb5cc7954c2112653424621098eed84
username: fafb
key_value_pairs:
  {"name": "P4_Mo_ads0", "host": "P4", "dopant": "Mo", "site": "ads0", "depth": 3.269857702492775, "conv1": -0.00491639, "conv2": 0.00320244, "en1": -347.44068679, "en2": -347.45587577, "defecttype": "adsorbate", "extension_factor": 0.9733642381853814, "supercell": 441, "dopant_chemical_potential": -10.90733766, "eform": 5.401911400000022, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 6, "converged": true}


unique_id: e4e099f4d390ca59ae41e9997557fa7a
username: fafb
key_value_pairs:
  {"name": "O2Ti_Cl_ads1", "host": "TiO2", "dopant": "Cl", "site": "ads1", "depth": 3.1605880090284892, "conv1": -0.0283186, "conv2": -0.00672093, "en1": -423.77962677, "en2": -424.16089619, "defecttype": "adsorbate", "extension_factor": 1.1488639269722642, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 1.3338972200000072, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: e4ccfb0e51dd409c832a6d54ea5d6497
username: fafb
key_value_pairs:
  {"name": "Re4S8_In_ads1", "host": "Re4S8", "dopant": "In", "site": "ads1", "depth": 2.253405161902677, "conv1": -0.00257774, "conv2": -3.37844e-05, "en1": -358.8223729, "en2": -358.81226951, "defecttype": "adsorbate", "extension_factor": 1.022698246780734, "supercell": 221, "dopant_chemical_potential": -2.5362335, "eform": 1.1674326599999942, "hostenergy": -357.44346867, "host_spacegroup": 2, "spin": 1, "converged": true}


unique_id: 695ef790cc52640881574db6d09c01b9
username: fafb
key_value_pairs:
  {"name": "O2Ti_V_ads1", "host": "TiO2", "dopant": "V", "site": "ads1", "depth": 2.1544598545876616, "conv1": -0.016452, "conv2": -0.0011068, "en1": -430.9163705, "en2": -430.99707785, "defecttype": "adsorbate", "extension_factor": 0.8081393762515062, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 1.6423052600000414, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 20a81daf6d1fe027b6be06448998b16c
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Zr_int1", "host": "Pd2Se4", "dopant": "Zr", "site": "int1", "depth": 0.31250007726680595, "conv1": -0.0649084, "conv2": -0.00463886, "en1": -112.5035071, "en2": -112.97993758, "defecttype": "interstitial", "extension_factor": 2.0984970556907503, "supercell": 221, "dopant_chemical_potential": -8.521698665, "eform": -0.1579078049999953, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 0, "converged": false}


unique_id: 59222e29ca7b62034aa28a9f113061fb
username: fafb
key_value_pairs:
  {"name": "Pd2Se4_Tb_ads0", "host": "Pd2Se4", "dopant": "Tb", "site": "ads0", "depth": 3.7874770844699994, "conv1": -0.00444734, "conv2": 0.00131483, "en1": -106.4027424, "en2": -106.44201301, "defecttype": "adsorbate", "extension_factor": 0.9553439634143966, "supercell": 221, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -104.30033111, "host_spacegroup": 14, "spin": 1, "converged": true}


unique_id: e40876e7e3c66bdca3975e3f8386b7a5
username: fafb
key_value_pairs:
  {"name": "PtS2_Pm_int0", "host": "PtS2", "dopant": "Pm", "site": "int0", "depth": 0.06525949035630288, "conv1": -0.0133125, "conv2": 0.0809307, "en1": -135.86818769, "en2": -135.72325429, "defecttype": "interstitial", "extension_factor": 2.904985197000522, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 59cf91f94b4b1350bff1039448847d3c
username: fafb
key_value_pairs:
  {"name": "NiSe2_Br_ads1", "host": "NiSe2", "dopant": "Br", "site": "ads1", "depth": 2.7352944757371738, "conv1": -0.00257465, "conv2": -0.00296776, "en1": -121.50583534, "en2": -121.54768143, "defecttype": "adsorbate", "extension_factor": 1.1653293762723334, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.2385430037499927, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: adaaa18df16682b317634498833a5136
username: fafb
key_value_pairs:
  {"name": "P4_O_int1", "host": "P4", "dopant": "O", "site": "int1", "depth": -0.8943048807354621, "conv1": -0.00407011, "conv2": -0.00229335, "en1": -345.13931233, "en2": -345.22268469, "defecttype": "interstitial", "extension_factor": 1.0961688310768665, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 1.6811812450000048, "hostenergy": -341.95044951, "host_spacegroup": 53, "spin": 2, "converged": true}


unique_id: 134e9d9e8739270f95b31950c356be3c
username: fafb
key_value_pairs:
  {"name": "O2Ti_K_int1", "host": "TiO2", "dopant": "K", "site": "int1", "depth": -2.7640082657448137, "conv1": -0.00466335, "conv2": -0.00124074, "en1": -427.13324327, "en2": -427.1515088, "defecttype": "adsorbate", "extension_factor": 2.1233802252140257, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -2.4625709599999643, "hostenergy": -423.6449519, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 91530d8c077030ee8c0c9ea0836bca91
username: fafb
key_value_pairs:
  {"name": "MoSSe_Ru_ads0", "host": "MoSSe", "dopant": "Ru", "site": "ads0", "depth": 2.289839808771133, "conv1": -0.00423026, "conv2": -0.00514155, "en1": -339.18110818, "en2": -337.82286911, "defecttype": "adsorbate", "extension_factor": 0.9309333745812588, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 6.642762855000028, "hostenergy": -335.22363976, "host_spacegroup": 156, "spin": 4, "converged": true}


unique_id: 6be1f691bf666ecf56084157c69aeabe
username: fafb
key_value_pairs:
  {"name": "PtSe2_Mo_ads1", "host": "PtSe2", "dopant": "Mo", "site": "ads1", "depth": 2.324270067219935, "conv1": -0.00326191, "conv2": 0.00216573, "en1": -135.41655816, "en2": -135.41136244, "defecttype": "adsorbate", "extension_factor": 0.9781796534990616, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 5.053548070000009, "hostenergy": -129.55757285, "host_spacegroup": 164, "spin": 6, "converged": true}


unique_id: ddabee706ba3a5d7940d6d4add705f80
username: fafb
key_value_pairs:
  {"name": "NiSe2_Pd_ads0", "host": "NiSe2", "dopant": "Pd", "site": "ads0", "depth": 2.8483662589979604, "conv1": -0.00466597, "conv2": -0.00017128, "en1": -122.93492506, "en2": -122.93770238, "defecttype": "adsorbate", "extension_factor": 0.9509553706689544, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 1.952239495, "hostenergy": -119.66673090000002, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: f8678e7ada6d636cf13640f5942baadd
username: fafb
key_value_pairs:
  {"name": "PtS2_Tb_int0", "host": "PtS2", "dopant": "Tb", "site": "int0", "depth": -0.001388714095717015, "conv1": 0.251525, "conv2": -0.144295, "en1": -136.15003119, "en2": -135.85556454, "defecttype": "interstitial", "extension_factor": 2.5779732442608188, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 3, "converged": false}


unique_id: 7b76f8e970548efe195178576debbccf
username: fafb
key_value_pairs:
  {"name": "PtS2_Zr_ads1", "host": "PtS2", "dopant": "Zr", "site": "ads1", "depth": 2.2331355699764486, "conv1": -0.00502969, "conv2": -0.00340474, "en1": -145.20345255, "en2": -145.08938198, "defecttype": "adsorbate", "extension_factor": 0.9155043796816492, "supercell": 331, "dopant_chemical_potential": -8.521698665, "eform": 3.28713543499998, "hostenergy": -139.85481875, "host_spacegroup": 164, "spin": 4, "converged": true}


unique_id: b01b78656deb4a1fefd1db7bba376fee
username: fafb
key_value_pairs:
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unique_id: 1be8e3775d11113ee8979fe3dcc50b76
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unique_id: ae8dea32ca8dc07e06c38586dd88bd03
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unique_id: e87dc1308ade70fe3ec2388e10590770
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unique_id: 49000ebd4bfcc8644efb6e0937707eb3
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unique_id: b421868e0fe1529076a5e83dcc082170
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unique_id: 7aefbe7dcc36ca72034a434feb0dca95
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unique_id: 6847b6439acb32a5f9ca2a9b899ee6f1
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unique_id: a2cb5c61aa4224cd738ca9cfaad6919e
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unique_id: d8a315b2117ef8198199bafee9309ddc
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unique_id: 48e42032e69b06765b026b5d9fa231d1
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unique_id: 4fda4fc6800bcf49aceb77eeee53a0c7
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unique_id: 9f808be28ea0feb3144b944cc3a712bd
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unique_id: 996074ea34e81df6f3264f154cda518a
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unique_id: 48c5ac7a6383937e42247077085e3c52
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unique_id: f8cc34f4c569816e83579c12ea4f606d
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unique_id: b6e17f415c66add154bb52ead425db6d
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unique_id: 5be7eac66e467dd410ee031d730fa2e7
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unique_id: 24578a0f880c66e8a5e1a65190ae7621
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unique_id: 9b219dc47bb2ff26e2a082ea6f664ded
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unique_id: 8bd25bc35d7f9e77ec7c280c8e10a48c
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unique_id: 48b50e00509f8969889f74af254244dc
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unique_id: 98d83dcad23a779b15b72dff0ed0beaf
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unique_id: a128c8bfa128dc67bc0eec98e83dc899
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unique_id: 301d937af7ddfdcedbf01fa616ef5ca4
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unique_id: 9c26567e26749068ed411d3fdd5ba9ec
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