# systems

unique_id: 914fbadc736fb0d52859885ac01f937d
username: fafb
key_value_pairs:
  {"name": "NbS2_Tm_ads0", "host": "NbS2", "dopant": "Tm", "site": "ads0", "depth": 2.3172370176079435, "conv1": 0.00295446, "conv2": 0.0019893, "en1": -199.35771453, "en2": -199.36808378, "defecttype": "adsorbate", "extension_factor": 0.8705590583932998, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 84cc0d43c5dab2b8d469e027b889dab5
username: fafb
key_value_pairs:
  {"name": "NbSe2_Dy_int0", "host": "NbSe2", "dopant": "Dy", "site": "int0", "depth": -0.03432163578507066, "conv1": -0.00809701, "conv2": 4.68318e-05, "en1": -179.05446917, "en2": -179.05546803, "defecttype": "interstitial", "extension_factor": 1.071783613241844, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 62e7f8df56e94ae65b41508e2e2f820f
username: fafb
key_value_pairs:
  {"name": "Te2W_Ce_int4", "host": "WTe2", "dopant": "Ce", "site": "int4", "depth": 0.00014537273638777487, "conv1": -0.00144072, "conv2": -8.46901e-05, "en1": -175.26149581, "en2": -175.26870867, "defecttype": "interstitial", "extension_factor": 1.1294720414469233, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 9ec464135dc211eac71ff1f382d46e2d
username: fafb
key_value_pairs:
  {"name": "MoS2_Y_int2", "host": "MoS2", "dopant": "Y", "site": "int2", "depth": 0.018097254398768435, "conv1": 0.18035, "conv2": -0.0443345, "en1": -339.06465759, "en2": -339.02906042, "defecttype": "interstitial", "extension_factor": 2.2519286797293003, "supercell": 441, "dopant_chemical_potential": -6.42870606, "eform": 17.964563429999973, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 6, "converged": false}


unique_id: 6d34bf467b0f0f89da56863bc5c1c46e
username: fafb
key_value_pairs:
  {"name": "S2Sn_Cl_int0", "host": "SnS2", "dopant": "Cl", "site": "int0", "depth": -0.00039847555236090937, "conv1": -0.0377346, "conv2": 0.050831, "en1": -103.77295994, "en2": -104.63423955, "defecttype": "interstitial", "extension_factor": 1.1357322881089045, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 4.801365439999993, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 7484058c9a7787ea9a398b2e85fdd67d
username: fafb
key_value_pairs:
  {"name": "Se2W_Ir_int0", "host": "WSe2", "dopant": "Ir", "site": "int0", "depth": -0.0014760859151519818, "conv1": 0.296226, "conv2": 0.253403, "en1": -335.40182408, "en2": -335.48877668, "defecttype": "interstitial", "extension_factor": 1.24572080751558, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 20.156644062499968, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 1, "converged": false}


unique_id: 224c5e9c96ca78071f7ae9035271c241
username: fafb
key_value_pairs:
  {"name": "S2W_H_int0", "host": "WS2", "dopant": "H", "site": "int0", "depth": 4.7388731164666255e-05, "conv1": -0.00452137, "conv2": -6.62265e-05, "en1": -380.97218331, "en2": -380.97186677, "defecttype": "interstitial", "extension_factor": 1.0325086824595753, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 2.0896895974999854, "hostenergy": -379.66618997, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 68217c76b3d90d4b4849b922ce319bca
username: fafb
key_value_pairs:
  {"name": "MoS2_Tc_ads0", "host": "MoS2", "dopant": "Tc", "site": "ads0", "depth": 2.5002936335151107, "conv1": -0.00295044, "conv2": -2.78693e-05, "en1": -354.88109027, "en2": -354.86321718, "defecttype": "adsorbate", "extension_factor": 0.970117233380424, "supercell": 441, "dopant_chemical_potential": -10.341723195, "eform": 6.043423804999988, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 5, "converged": true}


unique_id: d636bd7d9ce4a55946157650da68ce26
username: fafb
key_value_pairs:
  {"name": "MoS2_Bi_int4", "host": "MoS2", "dopant": "Bi", "site": "int4", "depth": -0.00036220112999049817, "conv1": 0.0652909, "conv2": -0.00112742, "en1": -326.56687642, "en2": -326.54548303, "defecttype": "interstitial", "extension_factor": 1.4264205030565893, "supercell": 441, "dopant_chemical_potential": -3.8828783716666666, "eform": 27.90231313166664, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 1, "converged": false}


unique_id: 5ee50eea920c14b969fa8853274c0d05
username: fafb
key_value_pairs:
  {"name": "NbSe2_Sn_ads1", "host": "NbSe2", "dopant": "Sn", "site": "ads1", "depth": 2.2160970461017024, "conv1": -1.0988, "conv2": -0.465286, "en1": -187.05599497, "en2": -184.27762519, "defecttype": "adsorbate", "extension_factor": 1.0194203444917052, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": -1.5753287950000088, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 3, "converged": false}


unique_id: f6e16632e222c1c0def39ce85640c9a0
username: fafb
key_value_pairs:
  {"name": "MoTe2_Te_ads1", "host": "MoTe2", "dopant": "Te", "site": "ads1", "depth": 0.5623585730205172, "conv1": -0.0104733, "conv2": -0.00329931, "en1": -164.29599644, "en2": -164.42827863, "defecttype": "interstitial", "extension_factor": 1.1643120458499607, "supercell": 331, "dopant_chemical_potential": -3.14365439, "eform": 2.0188652200000146, "hostenergy": -163.30348946, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 488ba52466445de5c3409b308c9cdd3b
username: fafb
key_value_pairs:
  {"name": "NbS2_Pb_ads0", "host": "NbS2", "dopant": "Pb", "site": "ads0", "depth": 2.5964142581012637, "conv1": 2.10449, "conv2": 0.2366619999999999, "en1": -198.89672769, "en2": -199.20344856, "defecttype": "adsorbate", "extension_factor": 0.9879808907900453, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": -0.3262918850000021, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": -1, "converged": false}


unique_id: 2c20f2cf26df75fef1d5d89d60b231f6
username: fafb
key_value_pairs:
  {"name": "Te2W_Be_ads1", "host": "WTe2", "dopant": "Be", "site": "ads1", "depth": 1.4449536574843322, "conv1": -0.00412666, "conv2": -8.47154e-05, "en1": -175.77191907, "en2": -175.78564029, "defecttype": "adsorbate", "extension_factor": 0.9305831704995222, "supercell": 331, "dopant_chemical_potential": -3.758531975, "eform": 3.2260638650000035, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: a9f5872bd538d2b780589224264d7bbe
username: fafb
key_value_pairs:
  {"name": "MoSe2_Ru_ads1", "host": "MoSe2", "dopant": "Ru", "site": "ads1", "depth": 1.6476925525572381, "conv1": -0.002041, "conv2": -8.25108e-05, "en1": -325.76411260000003, "en2": -325.76209354, "defecttype": "adsorbate", "extension_factor": 0.8736845360492846, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 4.2163123349999685, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: bb48e72973907e609e7e1417955392ba
username: fafb
key_value_pairs:
  {"name": "Te2W_Lu_int0", "host": "WTe2", "dopant": "Lu", "site": "int0", "depth": -0.003641103165178886, "conv1": -0.028972, "conv2": -0.00137218, "en1": -175.21271494, "en2": -175.49424249, "defecttype": "interstitial", "extension_factor": 1.2320559220244542, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": 4.2114044050000015, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 232f1b3b2b06d2e96599b2d101ff5d5c
username: fafb
key_value_pairs:
  {"name": "MoS2_Zn_ads1", "host": "MoS2", "dopant": "Zn", "site": "ads1", "depth": 2.7520115326579107, "conv1": -0.00116285, "conv2": -0.00163485, "en1": -350.59979176, "en2": -350.59451155, "defecttype": "adsorbate", "extension_factor": 1.2227650469701503, "supercell": 441, "dopant_chemical_potential": -1.09682738, "eform": 1.0672336199999883, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: e6633d4a31e0c049aea2fb78984d0fdd
username: fafb
key_value_pairs:
  {"name": "MoTe2_Co_ads0", "host": "MoTe2", "dopant": "Co", "site": "ads0", "depth": 2.4200535251147723, "conv1": -0.0024500999999999, "conv2": -2.24925e-05, "en1": -166.02027345, "en2": -166.03033909, "defecttype": "adsorbate", "extension_factor": 0.9766769562717046, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 4.308469094999996, "hostenergy": -163.30348946, "host_spacegroup": 187, "spin": 3, "converged": true}


unique_id: 7241e397f44df5c6044dbc4b1dbc3376
username: fafb
key_value_pairs:
  {"name": "S2Sn_Pt_ads1", "host": "SnS2", "dopant": "Pt", "site": "ads1", "depth": 1.8856641141275352, "conv1": -0.0545158, "conv2": 0.0102295, "en1": -112.09011444, "en2": -111.98899725, "defecttype": "adsorbate", "extension_factor": 1.0138398151971322, "supercell": 331, "dopant_chemical_potential": -6.1156370275, "eform": 1.7124032575, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 2, "converged": false}


unique_id: 81b986e3a0c690c0385f800458509e49
username: fafb
key_value_pairs:
  {"name": "Te2W_Hg_ads0", "host": "WTe2", "dopant": "Hg", "site": "ads0", "depth": 3.092743318760455, "conv1": -0.00258042, "conv2": -0.000200749, "en1": -175.25716559, "en2": -175.2693974, "defecttype": "adsorbate", "extension_factor": 1.1799128716493086, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": 0.1673702150000045, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 33d270e805449181f428634976264330
username: fafb
key_value_pairs:
  {"name": "S2Sn_Ru_int0", "host": "SnS2", "dopant": "Ru", "site": "int0", "depth": -0.0001403593245916281, "conv1": -0.00433838, "conv2": -0.00146313, "en1": -114.96367928, "en2": -114.96666042, "defecttype": "interstitial", "extension_factor": 1.0794396076117123, "supercell": 331, "dopant_chemical_potential": -9.241992205, "eform": 1.8610952650000008, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 1b713e937c9080caf91101909d7f6ff5
username: fafb
key_value_pairs:
  {"name": "MoTe2_As_ads1", "host": "MoTe2", "dopant": "As", "site": "ads1", "depth": 2.5177956107403694, "conv1": 0.000502554, "conv2": -0.0008330999999999, "en1": -165.11707789, "en2": -165.13036432, "defecttype": "adsorbate", "extension_factor": 1.2187899331809828, "supercell": 331, "dopant_chemical_potential": -4.681127165, "eform": 2.8542523049999966, "hostenergy": -163.30348946, "host_spacegroup": 187, "spin": 3, "converged": true}


unique_id: 9843b07adb389621aefb6b5a7298e805
username: fafb
key_value_pairs:
  {"name": "MoSe2_In_ads0", "host": "MoSe2", "dopant": "In", "site": "ads0", "depth": 2.696787971082055, "conv1": -0.167842, "conv2": -1.19451, "en1": -326.23528373, "en2": -328.22288222, "defecttype": "adsorbate", "extension_factor": 1.0306868640056834, "supercell": 441, "dopant_chemical_potential": -2.5362335, "eform": -4.950235049999983, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 0, "converged": false}


unique_id: 56370691e75d1282c15b90856b6e95bf
username: fafb
key_value_pairs:
  {"name": "Te2W_Mg_int2", "host": "WTe2", "dopant": "Mg", "site": "int2", "depth": 0.0012103065503433332, "conv1": -0.678913, "conv2": 0.176667, "en1": -171.28294577, "en2": -171.47289497, "defecttype": "interstitial", "extension_factor": 1.3563689450360272, "supercell": 331, "dopant_chemical_potential": -1.502700195, "eform": 5.2829774050000085, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": false}


unique_id: 506df6c814d2069acb03851df2b3a2b1
username: fafb
key_value_pairs:
  {"name": "MoSe2_I_ads2", "host": "MoSe2", "dopant": "I", "site": "ads2", "depth": 2.6618215603148427, "conv1": -1.60836e-05, "conv2": -6.51378e-05, "en1": -321.39633927, "en2": -321.39914447, "defecttype": "adsorbate", "extension_factor": 1.203383515283812, "supercell": 441, "dopant_chemical_potential": -1.522929255, "eform": 0.8601984549999802, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: d2d5cc5603658726975eed8854ab0663
username: fafb
key_value_pairs:
  {"name": "Te2W_Pr_ads2", "host": "WTe2", "dopant": "Pr", "site": "ads2", "depth": 2.352166561915232, "conv1": -0.00347454, "conv2": -4.15814e-05, "en1": -176.81764883, "en2": -176.84343252, "defecttype": "adsorbate", "extension_factor": 0.9498727819904912, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 3, "converged": true}


unique_id: d1dae9ef2c4f0ee78840a5f374b47606
username: fafb
key_value_pairs:
  {"name": "MoS2_Au_ads0", "host": "MoS2", "dopant": "Au", "site": "ads0", "depth": 2.505093582193519, "conv1": -0.00162046, "conv2": -6.989979999999999e-05, "en1": -351.43346757, "en2": -351.41168839999995, "defecttype": "adsorbate", "extension_factor": 0.9769885439031164, "supercell": 441, "dopant_chemical_potential": -3.2074311425, "eform": 2.3606605324999785, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 2ef312e8104f47e351e7db3ae0e50e36
username: fafb
key_value_pairs:
  {"name": "NbS2_B_ads1", "host": "NbS2", "dopant": "B", "site": "ads1", "depth": 1.1046926380425104, "conv1": -0.00313373, "conv2": -0.00031027, "en1": -200.90884759, "en2": -200.91119134, "defecttype": "adsorbate", "extension_factor": 0.8691380800082439, "supercell": 331, "dopant_chemical_potential": -6.7059564875, "eform": 1.1171428375000083, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: f225a9e98551e2f6ec7ed7b15ab06ee7
username: fafb
key_value_pairs:
  {"name": "S2Sn_Rh_ads0", "host": "SnS2", "dopant": "Rh", "site": "ads0", "depth": 2.251949559793242, "conv1": -0.00425369, "conv2": -0.0127765, "en1": -111.67730448, "en2": -111.72641577, "defecttype": "adsorbate", "extension_factor": 0.9267108162262828, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 3.1086509999999947, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 66a2b1bfc0a42805accc547e6602123d
username: fafb
key_value_pairs:
  {"name": "MoSe2_Cl_ads1", "host": "MoSe2", "dopant": "Cl", "site": "ads1", "depth": 2.4834012591705448, "conv1": -0.00622384, "conv2": 0.00372596, "en1": -321.83515837, "en2": -321.82797622, "defecttype": "adsorbate", "extension_factor": 1.2978578458040304, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.7582789600000082, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 7f54894a6e142454f9c83e0a26b163da
username: fafb
key_value_pairs:
  {"name": "Te2W_Ge_int3", "host": "WTe2", "dopant": "Ge", "site": "int3", "depth": 0.10701014552994115, "conv1": -0.183198, "conv2": 0.00118705, "en1": -174.71327734, "en2": -174.98488947, "defecttype": "interstitial", "extension_factor": 1.3634669828852772, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 4.776152114999994, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": false}


unique_id: 77e64d1730d2ab4c25c021e37c50b342
username: fafb
key_value_pairs:
  {"name": "Te2W_Ir_ads1", "host": "WTe2", "dopant": "Ir", "site": "ads1", "depth": 1.553756811194847, "conv1": -0.0120147999999999, "conv2": 0.000398654, "en1": -180.06177796, "en2": -180.07930854, "defecttype": "adsorbate", "extension_factor": 0.8659977914185492, "supercell": 331, "dopant_chemical_potential": -8.8569808225, "eform": 4.030844462500008, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: c79a9c681889f91b54f554346088eb49
username: fafb
key_value_pairs:
  {"name": "S2Sn_Hf_ads0", "host": "SnS2", "dopant": "Hf", "site": "ads0", "depth": 2.2300322260688312, "conv1": -0.00329992, "conv2": 0.0782641999999999, "en1": -114.18319279, "en2": -113.96933022, "defecttype": "adsorbate", "extension_factor": 0.9559269286507583, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 3.5400331999999946, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": -2, "converged": true}


unique_id: 345843b69a2127382dbda03440111e9c
username: fafb
key_value_pairs:
  {"name": "MoSe2_N_ads1", "host": "MoSe2", "dopant": "N", "site": "ads1", "depth": 1.2850031617304787, "conv1": -0.000596803, "conv2": -0.00696873, "en1": -323.64604416, "en2": -323.63926503, "defecttype": "adsorbate", "extension_factor": 0.9978521460342206, "supercell": 441, "dopant_chemical_potential": -8.34141351, "eform": 5.438562150000001, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 2f123fb45a59185283a13fb5458b7e5b
username: fafb
key_value_pairs:
  {"name": "NbS2_Br_ads0", "host": "NbS2", "dopant": "Br", "site": "ads0", "depth": 2.336907820427683, "conv1": -0.00110895, "conv2": -7.8147e-05, "en1": -196.98414557, "en2": -196.97834945, "defecttype": "adsorbate", "extension_factor": 0.9652201356660616, "supercell": 331, "dopant_chemical_potential": -1.64240752625, "eform": -0.0135642337499999, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: e338a44c227846f4cba5cba2eef514ca
username: fafb
key_value_pairs:
  {"name": "NbSe2_Os_ads0", "host": "NbSe2", "dopant": "Os", "site": "ads0", "depth": 2.2727583513914285, "conv1": -0.00241361, "conv2": -0.0299, "en1": -183.51027545, "en2": -181.82367705, "defecttype": "adsorbate", "extension_factor": 0.908429802009754, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 8.288310070000014, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 7, "converged": true}


unique_id: 5703ae50d627b898d41d0b70645ac086
username: fafb
key_value_pairs:
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