# systems

unique_id: 4c3ff60ccf65838b3b7a687de3011fb3
username: fafb
key_value_pairs:
  {"name": "Te2W_Bi_int4", "host": "WTe2", "dopant": "Bi", "site": "int4", "depth": 0.003299063530152463, "conv1": -0.117199, "conv2": -0.176264, "en1": -171.25762587, "en2": -171.35007997, "defecttype": "interstitial", "extension_factor": 1.1193396355030472, "supercell": 331, "dopant_chemical_potential": -3.8828783716666666, "eform": 7.785970581666678, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 0, "converged": false}


unique_id: 6fbe982ac0e0070bb8ede020d910eaa8
username: fafb
key_value_pairs:
  {"name": "Te2W_Tc_ads0", "host": "WTe2", "dopant": "Tc", "site": "ads0", "depth": 2.5714227363138558, "conv1": -0.00191684, "conv2": -8.47368e-05, "en1": -179.21041423, "en2": -179.23300173, "defecttype": "adsorbate", "extension_factor": 0.9925294537101536, "supercell": 331, "dopant_chemical_potential": -10.341723195, "eform": 6.361893644999995, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 5, "converged": true}


unique_id: 3753487c58727ebd39afce18e87aa1d2
username: fafb
key_value_pairs:
  {"name": "MoSe2_Co_int3", "host": "MoSe2", "dopant": "Co", "site": "int3", "depth": 0.49091975582520675, "conv1": -0.00594635, "conv2": -5.58151e-05, "en1": -324.60573677, "en2": -324.61766980000004, "defecttype": "interstitial", "extension_factor": 1.09070766872305, "supercell": 441, "dopant_chemical_potential": -7.035318725, "eform": 3.1540625950000027, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: f99e7e1483dacbcabad80760a7a71371
username: fafb
key_value_pairs:
  {"name": "Se2W_Ca_int4", "host": "WSe2", "dopant": "Ca", "site": "int4", "depth": 0.008713661720093113, "conv1": -0.00371415, "conv2": -5.42759e-05, "en1": -339.79471952, "en2": -339.80154856, "defecttype": "interstitial", "extension_factor": 1.1006063814750435, "supercell": 441, "dopant_chemical_potential": -1.9296010675, "eform": 8.916492427499959, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 21b0187987182c9237c55bccbe742360
username: fafb
key_value_pairs:
  {"name": "NbSe2_Rb_ads1", "host": "NbSe2", "dopant": "Rb", "site": "ads1", "depth": 2.649017858407303, "conv1": -0.00335913, "conv2": -7.902899999999999e-05, "en1": -182.04578397, "en2": -182.03080186, "defecttype": "adsorbate", "extension_factor": 0.9607902552909572, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -2.2409703949999966, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 92b4acdd905663511ac2d0ca6ca07e18
username: fafb
key_value_pairs:
  {"name": "NbSe2_Ag_ads0", "host": "NbSe2", "dopant": "Ag", "site": "ads0", "depth": 2.4284238707448185, "conv1": -0.00140323, "conv2": -0.000558847, "en1": -180.40174865, "en2": -180.40866457, "defecttype": "adsorbate", "extension_factor": 0.9512319889433808, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 1.165030087499987, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: e9dc2ee258fc94643bb6333168ebc989
username: fafb
key_value_pairs:
  {"name": "MoS2_Ce_int4", "host": "MoS2", "dopant": "Ce", "site": "int4", "depth": 0.002930259542671407, "conv1": -0.00388377, "conv2": 0.0141509999999999, "en1": -345.07219405, "en2": -345.16336664, "defecttype": "interstitial", "extension_factor": 1.1296976951692497, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 724da9ea5239694c81f7826999ee5183
username: fafb
key_value_pairs:
  {"name": "S2W_Cu_int2", "host": "WS2", "dopant": "Cu", "site": "int2", "depth": -0.03889923727901997, "conv1": 4.69646, "conv2": 2.85774, "en1": -145.31592769, "en2": -68.54663114, "defecttype": "interstitial", "extension_factor": 1.5769098548454148, "supercell": 441, "dopant_chemical_potential": -3.7298232125, "eform": 314.8493820425, "hostenergy": -379.66618997, "host_spacegroup": 187, "spin": -18, "converged": false}


unique_id: c4b7208d1ab99d550584bbeb398495e0
username: fafb
key_value_pairs:
  {"name": "S2W_K_ads2", "host": "WS2", "dopant": "K", "site": "ads2", "depth": 2.596816286221836, "conv1": -0.00470929, "conv2": -6.07865e-05, "en1": -380.73410353, "en2": -380.74605214, "defecttype": "adsorbate", "extension_factor": 1.0048356571536403, "supercell": 441, "dopant_chemical_potential": -1.04398594, "eform": -0.0358762300000126, "hostenergy": -379.66618997, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: dc57e9c7d739f9282275b395c86e9c88
username: fafb
key_value_pairs:
  {"name": "Se2W_O_int0", "host": "WSe2", "dopant": "O", "site": "int0", "depth": -1.388515763878386e-05, "conv1": -0.00201172, "conv2": -3.30402e-05, "en1": -351.64963977, "en2": -351.6522664, "defecttype": "interstitial", "extension_factor": 1.0231429317309355, "supercell": 441, "dopant_chemical_potential": -4.953416425, "eform": 0.0895899450000001, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: b11ed12a4da85c4eb2c54b1739a62544
username: fafb
key_value_pairs:
  {"name": "MoS2_Ge_int3", "host": "MoS2", "dopant": "Ge", "site": "int3", "depth": -1.049827926477829e-06, "conv1": -0.00141028, "conv2": -7.728430000000001e-05, "en1": -348.05724595, "en2": -348.03840071, "defecttype": "interstitial", "extension_factor": 1.0794442755104128, "supercell": 441, "dopant_chemical_potential": -4.507869405, "eform": 7.034386484999963, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 156b2c522263fead1cdf08e4881b651d
username: fafb
key_value_pairs:
  {"name": "NbSe2_Sm_int3", "host": "NbSe2", "dopant": "Sm", "site": "int3", "depth": -1.9272338325080273e-05, "conv1": -0.131198, "conv2": -7.47453e-05, "en1": -178.53457732, "en2": -178.66500646, "defecttype": "interstitial", "extension_factor": 1.1030491077238378, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 0, "converged": false}


unique_id: 2c4314037ec5165f899c2210a3322e61
username: fafb
key_value_pairs:
  {"name": "MoS2_Mg_int2", "host": "MoS2", "dopant": "Mg", "site": "int2", "depth": -0.0037708595978119368, "conv1": 0.576982, "conv2": 0.00920105, "en1": -335.01735384, "en2": -334.61727301, "defecttype": "interstitial", "extension_factor": 2.258944813011609, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 17.45034497499996, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 6, "converged": false}


unique_id: c045c1921080487a3e50349a2ea0baf7
username: fafb
key_value_pairs:
  {"name": "NbS2_Sr_ads1", "host": "NbS2", "dopant": "Sr", "site": "ads1", "depth": 2.1762663259328687, "conv1": -0.00411765, "conv2": 0.00287645, "en1": -200.18193297, "en2": -200.17437576, "defecttype": "adsorbate", "extension_factor": 0.908631107638278, "supercell": 331, "dopant_chemical_potential": -1.6408387475, "eform": -3.2111593225000075, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 3804dc26f104f07e28a8737284fcd136
username: fafb
key_value_pairs:
  {"name": "Te2W_Au_ads0", "host": "WTe2", "dopant": "Au", "site": "ads0", "depth": 2.485943147004036, "conv1": -0.00467237, "conv2": 0.00850383, "en1": -176.18459449, "en2": -176.19098045, "defecttype": "adsorbate", "extension_factor": 0.9810179588645058, "supercell": 331, "dopant_chemical_potential": -3.2074311425, "eform": 2.2696228724999954, "hostenergy": -175.25317218, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 437d39878fc66fc2e636a28442509ec8
username: fafb
key_value_pairs:
  {"name": "MoS2_Pr_ads2", "host": "MoS2", "dopant": "Pr", "site": "ads2", "depth": 2.280183505705577, "conv1": -0.00387512, "conv2": -5.61625e-05, "en1": -353.04798352, "en2": -353.03200536, "defecttype": "adsorbate", "extension_factor": 0.9271859702132784, "supercell": 441, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 3, "converged": true}


unique_id: 664fc239c136549eddfb3403ffcb645a
username: fafb
key_value_pairs:
  {"name": "Se2W_Ga_int3", "host": "WSe2", "dopant": "Ga", "site": "int3", "depth": 5.889361903007685e-08, "conv1": -0.0032564, "conv2": -8.659540000000001e-05, "en1": -344.00671307, "en2": -344.00573239999994, "defecttype": "interstitial", "extension_factor": 1.1104762006846978, "supercell": 441, "dopant_chemical_potential": -2.92144759375, "eform": 5.704155113749974, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 9cc9c195f4bb6e5ce53f4f13b3b3667f
username: fafb
key_value_pairs:
  {"name": "S2Sn_Co_ads2", "host": "SnS2", "dopant": "Co", "site": "ads2", "depth": 1.5642847149078984, "conv1": -0.0133312, "conv2": 0.307659, "en1": -114.12959313, "en2": -114.18825113, "defecttype": "adsorbate", "extension_factor": 1.0600375271732967, "supercell": 331, "dopant_chemical_potential": -7.035318725, "eform": 0.4328310749999993, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": -2, "converged": true}


unique_id: 684cc28d4e189635833271a148860edd
username: fafb
key_value_pairs:
  {"name": "MoTe2_Cl_int2", "host": "MoTe2", "dopant": "Cl", "site": "int2", "depth": -0.00035177056424698903, "conv1": -0.00421781, "conv2": -6.10816e-05, "en1": -159.6534571, "en2": -159.6610189, "defecttype": "interstitial", "extension_factor": 1.716280466036859, "supercell": 331, "dopant_chemical_potential": -1.84984151, "eform": 5.492312070000022, "hostenergy": -163.30348946, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: c3bfbfce13f8aca17fbf1dc25d98be7c
username: fafb
key_value_pairs:
  {"name": "Se2W_Se_int1", "host": "WSe2", "dopant": "Se", "site": "int1", "depth": 0.7436460002300115, "conv1": -0.0188726, "conv2": 0.0886581999999999, "en1": -340.15475514, "en2": -339.89933872, "defecttype": "interstitial", "extension_factor": 2.0185890954605963, "supercell": 441, "dopant_chemical_potential": -3.5038482133333333, "eform": 10.392949413333303, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 6, "converged": true}


unique_id: af30e6fcfee8742c3e61b43dc01eb929
username: fafb
key_value_pairs:
  {"name": "NbS2_N_int4", "host": "NbS2", "dopant": "N", "site": "int4", "depth": -3.617726228897923e-06, "conv1": -0.000906343, "conv2": 5.15994e-05, "en1": -201.0933811, "en2": -201.08517852, "defecttype": "interstitial", "extension_factor": 1.0379839196669849, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 2.5786126799999973, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: b1cdb0a1946b3a3ff807348dad89455f
username: fafb
key_value_pairs:
  {"name": "NbS2_Cd_int3", "host": "NbS2", "dopant": "Cd", "site": "int3", "depth": -0.014537197771786775, "conv1": -0.233152, "conv2": 0.170779, "en1": -177.09546317, "en2": -177.5927818, "defecttype": "interstitial", "extension_factor": 2.58885867094503, "supercell": 331, "dopant_chemical_potential": -0.76510757, "eform": 18.494703459999982, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 3, "converged": false}


unique_id: 4bcfa8ddb037ba81d7f5a12417308a70
username: fafb
key_value_pairs:
  {"name": "NbSe2_Nb_int0", "host": "NbSe2", "dopant": "Nb", "site": "int0", "depth": 0.0004146572128977, "conv1": -0.0046677, "conv2": -4.66487e-05, "en1": -186.35537476, "en2": -186.35738584, "defecttype": "interstitial", "extension_factor": 1.135472054705926, "supercell": 331, "dopant_chemical_potential": -10.22726841, "eform": 2.7260798099999946, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: a73e17cfcc8256304dcd83d893a6a2ec
username: fafb
key_value_pairs:
  {"name": "S2Sn_Tb_ads0", "host": "SnS2", "dopant": "Tb", "site": "ads0", "depth": 2.2932781184583555, "conv1": 0.0021324, "conv2": -0.00689633, "en1": -111.16954241, "en2": -111.10659891, "defecttype": "adsorbate", "extension_factor": 0.9480904853432476, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 5ead6065ac1f41139010d24db495a59c
username: fafb
key_value_pairs:
  {"name": "MoSe2_B_int4", "host": "MoSe2", "dopant": "B", "site": "int4", "depth": -2.388507318383122e-06, "conv1": -0.00399805, "conv2": -4.2686800000000006e-05, "en1": -324.62349419, "en2": -324.62390973, "defecttype": "interstitial", "extension_factor": 1.0564000979058772, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 2.8184604275000105, "hostenergy": -320.73641367, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: 11965537f9e967d09874a8ec71ff75ce
username: fafb
key_value_pairs:
  {"name": "NbSe2_Pd_int3", "host": "NbSe2", "dopant": "Pd", "site": "int3", "depth": 1.956320762709996e-05, "conv1": -0.00322597, "conv2": -9.78495e-05, "en1": -180.7044785, "en2": -180.70570406, "defecttype": "interstitial", "extension_factor": 1.0944622226261884, "supercell": 331, "dopant_chemical_potential": -5.223210975, "eform": 3.373704155000012, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": -3, "converged": true}


unique_id: 87ceadc73305ef8328aea0314c1098ce
username: fafb
key_value_pairs:
  {"name": "NbSe2_Ca_int2", "host": "NbSe2", "dopant": "Ca", "site": "int2", "depth": 0.00018098045786675443, "conv1": -0.00317505, "conv2": 0.000177037, "en1": -172.39524186, "en2": -172.38726152, "defecttype": "interstitial", "extension_factor": 1.6245283128034869, "supercell": 331, "dopant_chemical_potential": -1.9296010675, "eform": 8.39853678749999, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": -1, "converged": true}


unique_id: 5a3250e4c74415227abfa1f854e77c05
username: fafb
key_value_pairs:
  {"name": "NbS2_Ti_int1", "host": "NbS2", "dopant": "Ti", "site": "int1", "depth": 0.009336160501843532, "conv1": -0.238887, "conv2": 1.21801, "en1": -196.9507358, "en2": -197.64623428, "defecttype": "interstitial", "extension_factor": 1.4061720549497658, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": 5.510867735000009, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 1, "converged": false}


unique_id: 7f542207e3881ac0144ce4e5dd10314c
username: fafb
key_value_pairs:
  {"name": "S2W_As_ads0", "host": "WS2", "dopant": "As", "site": "ads0", "depth": 2.395988304891782, "conv1": -0.00452532, "conv2": -7.43625e-05, "en1": -381.5366254, "en2": -381.53576685, "defecttype": "adsorbate", "extension_factor": 0.9861693327706844, "supercell": 441, "dopant_chemical_potential": -4.681127165, "eform": 2.8115502849999894, "hostenergy": -379.66618997, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: f5f5e92fb7cf416e78d787a54358e344
username: fafb
key_value_pairs:
  {"name": "S2Sn_Pm_ads0", "host": "SnS2", "dopant": "Pm", "site": "ads0", "depth": 2.3485053177440878, "conv1": 0.00122031, "conv2": -0.0010318, "en1": -111.11770676, "en2": -111.12625503, "defecttype": "adsorbate", "extension_factor": 0.932252132740918, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -107.58576348, "host_spacegroup": 187, "spin": 3, "converged": true}


unique_id: 357c8a339408098dd683c17cc73314f6
username: fafb
key_value_pairs:
  {"name": "MoS2_Ir_ads1", "host": "MoS2", "dopant": "Ir", "site": "ads1", "depth": 2.007089860416515, "conv1": -0.0027375, "conv2": 0.006915, "en1": -354.22364385, "en2": -354.21577285, "defecttype": "adsorbate", "extension_factor": 0.9513038150895966, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 5.2061257624999735, "hostenergy": -350.56491779, "host_spacegroup": 187, "spin": 1, "converged": true}


unique_id: a9e8e99628f26ee30f23dd63e12ca141
username: fafb
key_value_pairs:
  {"name": "NbS2_Mn_int1", "host": "NbS2", "dopant": "Mn", "site": "int1", "depth": -0.1118693701370579, "conv1": -0.0509921, "conv2": 0.00526639, "en1": -191.30692926, "en2": -191.45466828, "defecttype": "interstitial", "extension_factor": 2.943996002344784, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 12.781075582500003, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 8, "converged": false}


unique_id: 411ba56954103ff6554c47ce246acb3b
username: fafb
key_value_pairs:
  {"name": "Se2W_H_int3", "host": "WSe2", "dopant": "H", "site": "int3", "depth": 6.022546953757319e-05, "conv1": -0.00401109, "conv2": -0.00146157, "en1": -348.68319863, "en2": -348.58086371, "defecttype": "interstitial", "extension_factor": 1.0481478137031697, "supercell": 441, "dopant_chemical_potential": -3.3953663975, "eform": 1.6029426074999569, "hostenergy": -346.78843992, "host_spacegroup": 187, "spin": 2, "converged": true}


unique_id: 66c85e4697afbcaedaff15e096c57418
username: fafb
key_value_pairs:
  {"name": "NbS2_F_int0", "host": "NbS2", "dopant": "F", "site": "int0", "depth": 3.907818874279465e-05, "conv1": -0.00457373, "conv2": -2.94058e-05, "en1": -198.14185401, "en2": -198.06457924, "defecttype": "interstitial", "extension_factor": 1.06876511090439, "supercell": 331, "dopant_chemical_potential": -1.8299670325, "eform": -0.9122345175000044, "hostenergy": -195.32237769, "host_spacegroup": 187, "spin": 0, "converged": true}


unique_id: 20eb934044422ba5a78ef31c88cc6ea6
username: fafb
key_value_pairs:
  {"name": "NbSe2_Re_ads2", "host": "NbSe2", "dopant": "Re", "site": "ads2", "depth": 2.4991822143557068, "conv1": 1.44779, "conv2": -0.0269935, "en1": -184.63768176, "en2": -185.82787137, "defecttype": "adsorbate", "extension_factor": 1.123953111535564, "supercell": 331, "dopant_chemical_potential": -12.42760037, "eform": 5.455926240000004, "hostenergy": -178.85619724, "host_spacegroup": 187, "spin": -6, "converged": false}


unique_id: c976414da5839b6134c2085c74a99b03
username: fafb
key_value_pairs:
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unique_id: e3bae58c2128b39239fec8bf032da003
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unique_id: ca3648689c9f162c4995ec27c6d437f6
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unique_id: 9d4cff269d5a6336a9b4c7c072c855fe
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