# systems

unique_id: 97072be807f35c671267696515b6b70f
username: fafb
key_value_pairs:
  {"name": "Se4W2_Mg_ads2", "host": "W2Se4", "dopant": "Mg", "site": "ads2", "depth": 1.7636261849151305, "conv1": -0.00349134, "conv2": -0.000874198, "en1": -684.52614353, "en2": -684.54506092, "defecttype": "adsorbate", "extension_factor": 0.9826453105863514, "supercell": 441, "dopant_chemical_potential": -1.502700195, "eform": 0.8320533850000063, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: b18a4b1feac7309dc080cd6fac4f2fea
username: fafb
key_value_pairs:
  {"name": "Se4W2_Hf_int2", "host": "W2Se4", "dopant": "Hf", "site": "int2", "depth": 0.033658449998838345, "conv1": -0.165231, "conv2": 0.00128522, "en1": -670.56090824, "en2": -672.47525952, "defecttype": "interstitial", "extension_factor": 2.1440796290136053, "supercell": 441, "dopant_chemical_potential": -9.92359994, "eform": 21.32275452999997, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 6, "converged": false}


unique_id: e97ae86f034d2e821f01c91368500a30
username: fafb
key_value_pairs:
  {"name": "Te4W2_Mo_ads0", "host": "W2Te4", "dopant": "Mo", "site": "ads0", "depth": 2.430068881799783, "conv1": -0.000911362, "conv2": -8.71091e-05, "en1": -357.26704242, "en2": -357.27421859, "defecttype": "adsorbate", "extension_factor": 0.9992040267149292, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 6.016592890000029, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 6, "converged": true}


unique_id: fb392bd7b48f7b76eb0f79e3500f75ef
username: fafb
key_value_pairs:
  {"name": "Sn2_Rh_ads0", "host": "Sn2", "dopant": "Rh", "site": "ads0", "depth": 5.959834000782732, "conv1": -0.00443519, "conv2": 0.0205409, "en1": -61.29847024, "en2": -61.27311319, "defecttype": "adsorbate", "extension_factor": 0.943086433597368, "supercell": 331, "dopant_chemical_potential": -7.24930329, "eform": 3.624455410000003, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 5, "converged": true}


unique_id: 6626ad13824f5ae0eebacc80331a7d34
username: fafb
key_value_pairs:
  {"name": "Se2Zr_C_ads1", "host": "ZrSe2", "dopant": "C", "site": "ads1", "depth": 0.9244829737718706, "conv1": -0.0113738, "conv2": -0.000825861, "en1": -179.72661152, "en2": -179.98993275, "defecttype": "interstitial", "extension_factor": 0.9188727176386052, "supercell": 331, "dopant_chemical_potential": -9.2282470075, "eform": 3.29031514749998, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: ea3a227329766300adbf001e6ea57695
username: fafb
key_value_pairs:
  {"name": "Se4W2_V_ads1", "host": "W2Se4", "dopant": "V", "site": "ads1", "depth": 1.9264806134421013, "conv1": -0.00436215, "conv2": -0.00435744, "en1": -689.17769495, "en2": -689.178841, "defecttype": "adsorbate", "extension_factor": 0.9345650039923872, "supercell": 441, "dopant_chemical_potential": -8.99443121, "eform": 3.690004319999941, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 5, "converged": true}


unique_id: f5752947a076d0aed08b3bab91bee591
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Os_ads1", "host": "ZrSe2", "dopant": "Os", "site": "ads1", "depth": 1.4711101693554551, "conv1": -0.0151522, "conv2": -0.00152516, "en1": -181.31443131, "en2": -181.40338275, "defecttype": "adsorbate", "extension_factor": 0.8150844011795076, "supercell": 331, "dopant_chemical_potential": -11.25578988, "eform": 3.904408019999997, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: ffeacc43d69b07d0f9155c298aa00820
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ho_int2", "host": "ZrSe2", "dopant": "Ho", "site": "int2", "depth": 1.4573478629647483, "conv1": -0.0368023, "conv2": 0.227127, "en1": -179.67467468, "en2": -179.58250043, "defecttype": "adsorbate", "extension_factor": 1.3105156848840838, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 313cc6cc5aa485b560d256c27a3f6112
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mn_ads2", "host": "ZrSe2", "dopant": "Mn", "site": "ads2", "depth": 1.3194571291584682, "conv1": 0.00189258, "conv2": 0.000898953, "en1": -182.54038342, "en2": -182.53792658, "defecttype": "adsorbate", "extension_factor": 0.8436559964879836, "supercell": 331, "dopant_chemical_potential": -8.9133661725, "eform": 0.4274404824999838, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 3a3002b34e1d38912e23b61bc7c1c383
username: fafb
key_value_pairs:
  {"name": "Sn2_Hf_ads0", "host": "Sn2", "dopant": "Hf", "site": "ads0", "depth": 5.775707777022419, "conv1": -0.00481931, "conv2": 0.0469948, "en1": -63.14587334, "en2": -63.13510720000001, "defecttype": "adsorbate", "extension_factor": 0.9462120075980102, "supercell": 331, "dopant_chemical_potential": -9.92359994, "eform": 4.43675805, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: b79a8755a750af539c22f50a30c0b512
username: fafb
key_value_pairs:
  {"name": "Sn2_Ge_int1", "host": "Sn2", "dopant": "Ge", "site": "int1", "depth": 0.005437674841930403, "conv1": -0.00165632, "conv2": -0.00196177, "en1": -61.53170374, "en2": -61.69282991, "defecttype": "interstitial", "extension_factor": 1.2006353936470415, "supercell": 331, "dopant_chemical_potential": -4.507869405, "eform": 0.463304804999999, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 35b47f60627fe05225e61b5bc3163909
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ru_ads2", "host": "W2Se4", "dopant": "Ru", "site": "ads2", "depth": 1.3691218512820023, "conv1": -0.00650649, "conv2": -0.00104316, "en1": -689.64740001, "en2": -689.72636457, "defecttype": "adsorbate", "extension_factor": 0.8632339365774836, "supercell": 441, "dopant_chemical_potential": -9.241992205, "eform": 3.390041744999989, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 4a25205acf3c81d8620fe0246bbfa55b
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Ti_ads2", "host": "ZrSe2", "dopant": "Ti", "site": "ads2", "depth": 1.396481623981905, "conv1": 0.00210537, "conv2": 8.08556e-05, "en1": -182.2595979, "en2": -182.27098048, "defecttype": "adsorbate", "extension_factor": 0.8105394831389842, "supercell": 331, "dopant_chemical_potential": -7.834724325, "eform": -0.3842552650000037, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 1428abe1fbb0d834f1c91cbcea104217
username: fafb
key_value_pairs:
  {"name": "Te4W2_Ce_ads2", "host": "W2Te4", "dopant": "Ce", "site": "ads2", "depth": 1.9624017547330659, "conv1": -0.149037, "conv2": 0.867, "en1": -356.06505946, "en2": -356.00756034, "defecttype": "adsorbate", "extension_factor": 0.9535680034246834, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: a555d1882e35ddc58aae621ca0dc3090
username: fafb
key_value_pairs:
  {"name": "Si2_O_int0", "host": "Si2", "dopant": "O", "site": "int0", "depth": 0.0016360937737901825, "conv1": -0.0285702999999999, "conv2": 1.97934e-05, "en1": -86.01274604, "en2": -86.05491335, "defecttype": "interstitial", "extension_factor": 6.863484052994482, "supercell": 331, "dopant_chemical_potential": -4.953416425, "eform": 1.353662744999994, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: a9104586203ea652c57afa4312d0e55b
username: fafb
key_value_pairs:
  {"name": "Te4W2_Sn_ads0", "host": "W2Te4", "dopant": "Sn", "site": "ads0", "depth": 2.3577378965995477, "conv1": -0.00182359, "conv2": -3.9206e-05, "en1": -353.77977344, "en2": -353.78924815, "defecttype": "adsorbate", "extension_factor": 1.0066031138246048, "supercell": 331, "dopant_chemical_potential": -3.846099155, "eform": 2.4403248250000145, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 2, "converged": true}


unique_id: 16067fd58e180c4e47ab3df5734edb73
username: fafb
key_value_pairs:
  {"name": "Te4W2_Pr_int4", "host": "W2Te4", "dopant": "Pr", "site": "int4", "depth": -0.5356944722938533, "conv1": 0.132015, "conv2": 0.0356371, "en1": -349.68271039, "en2": -349.64764579, "defecttype": "interstitial", "extension_factor": 1.1703527429837688, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 2f1aae08f792dfeaa6de7a5bfdf7a25a
username: fafb
key_value_pairs:
  {"name": "Te4W2_K_ads0", "host": "W2Te4", "dopant": "K", "site": "ads0", "depth": 2.6398975647386327, "conv1": -0.00432523, "conv2": -0.000197189, "en1": -353.63378686, "en2": -353.68118829, "defecttype": "adsorbate", "extension_factor": 0.9896455465756232, "supercell": 331, "dopant_chemical_potential": -1.04398594, "eform": -0.2537285300000167, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: f2649ef1a2d7cac450abcc2f93e69d38
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Mo_ads0", "host": "ZrSe2", "dopant": "Mo", "site": "ads0", "depth": 2.5601158939776467, "conv1": 0.00159767, "conv2": -0.00354186, "en1": -179.77705635, "en2": -178.2026049, "defecttype": "adsorbate", "extension_factor": 0.966444752394092, "supercell": 331, "dopant_chemical_potential": -10.90733766, "eform": 6.756733649999976, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": true}


unique_id: 7e53cb034bafeb4ac36ebea4a958c453
username: fafb
key_value_pairs:
  {"name": "Te4W2_Li_int4", "host": "W2Te4", "dopant": "Li", "site": "int4", "depth": -1.466813952748858, "conv1": -0.0146791, "conv2": -0.000330553, "en1": -353.76761705, "en2": -354.27923742, "defecttype": "adsorbate", "extension_factor": 1.1084745648074656, "supercell": 331, "dopant_chemical_potential": -1.90645214, "eform": 0.0106885399999907, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: 7c6ff0d7abcce68a9522769b46582f4c
username: fafb
key_value_pairs:
  {"name": "Si2_Rb_ads1", "host": "Si2", "dopant": "Rb", "site": "ads1", "depth": 10.645183667350018, "conv1": -0.00276971, "conv2": -0.001937, "en1": -84.61816024, "en2": -84.67896632, "defecttype": "adsorbate", "extension_factor": 1.0878665901518592, "supercell": 331, "dopant_chemical_potential": -0.933634225, "eform": -1.2901724250000002, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 955b9d378c64f983dd77758426fa1618
username: fafb
key_value_pairs:
  {"name": "Si2_Ag_ads0", "host": "Si2", "dopant": "Ag", "site": "ads0", "depth": 8.71726922864853, "conv1": -0.00465443, "conv2": -0.00375291, "en1": -84.19967928, "en2": -84.26627551, "defecttype": "adsorbate", "extension_factor": 0.9754291483505731, "supercell": 331, "dopant_chemical_potential": -2.7174974175, "eform": 0.9063815775000008, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 3, "converged": true}


unique_id: 35a6dbb6c01ed6ac142f0f93c8deea19
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Si_ads0", "host": "ZrSe2", "dopant": "Si", "site": "ads0", "depth": 2.3124363370030094, "conv1": -0.00290343, "conv2": -0.0002256359999999, "en1": -176.82577992, "en2": -176.84897247, "defecttype": "adsorbate", "extension_factor": 0.9820580544477192, "supercell": 331, "dopant_chemical_potential": -5.420370725, "eform": 2.623399144999981, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4c73dcebb0385aa544c6a9eac53341aa
username: fafb
key_value_pairs:
  {"name": "Si2_N_int1", "host": "Si2", "dopant": "N", "site": "int1", "depth": -0.0026140419125592826, "conv1": -0.00137896, "conv2": -0.000760987, "en1": -86.88464216, "en2": -86.92077826, "defecttype": "interstitial", "extension_factor": 0.9720325075434983, "supercell": 331, "dopant_chemical_potential": -8.34141351, "eform": 3.8757949199999953, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 7, "converged": true}


unique_id: 70ec4df2f0b413fcb625625d170df421
username: fafb
key_value_pairs:
  {"name": "Te4W2_Fe_int3", "host": "W2Te4", "dopant": "Fe", "site": "int3", "depth": -0.22884858076546966, "conv1": -0.00371513, "conv2": -0.0009926289999999, "en1": -358.69416687, "en2": -358.69882203, "defecttype": "interstitial", "extension_factor": 1.048455782060968, "supercell": 331, "dopant_chemical_potential": -8.24112909, "eform": 1.925780880000032, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 0, "converged": true}


unique_id: 16bbc60e313c9d459a3c2484f80a8bd6
username: fafb
key_value_pairs:
  {"name": "Si2_Tm_int1", "host": "Si2", "dopant": "Tm", "site": "int1", "depth": 8.04891987383553e-05, "conv1": -0.00132386, "conv2": 0.0002083609999999, "en1": -84.85157975, "en2": -84.88209243, "defecttype": "interstitial", "extension_factor": 1.958554980986677, "supercell": 331, "dopant_chemical_potential": NaN, "eform": NaN, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: 670986459c6a09d9cde72e69a213848b
username: fafb
key_value_pairs:
  {"name": "Sn2_Hg_ads1", "host": "Sn2", "dopant": "Hg", "site": "ads1", "depth": 3.5834363435744634, "conv1": -0.0110721, "conv2": 0.0083937, "en1": -58.17102439, "en2": -58.00837767, "defecttype": "adsorbate", "extension_factor": 1.4480727190125515, "supercell": 331, "dopant_chemical_potential": -0.183595435, "eform": -0.1765169250000022, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 2262a41612736670ea6ef9da2157d356
username: fafb
key_value_pairs:
  {"name": "Si2_Pb_int1", "host": "Si2", "dopant": "Pb", "site": "int1", "depth": -0.018850069283363174, "conv1": -0.103469, "conv2": 0.00213826, "en1": -79.81732024, "en2": -79.64060127, "defecttype": "interstitial", "extension_factor": 1.7022297626517175, "supercell": 331, "dopant_chemical_potential": -3.554778985, "eform": 6.369337384999996, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": false}


unique_id: dbcf9d83335c50c2db5d9e5a9a7180c4
username: fafb
key_value_pairs:
  {"name": "Se2Zr_Na_ads0", "host": "ZrSe2", "dopant": "Na", "site": "ads0", "depth": 2.7171878302144186, "conv1": 1.7201, "conv2": -0.4626369999999999, "en1": -176.62700941, "en2": -177.11640579, "defecttype": "adsorbate", "extension_factor": 0.9809728267290844, "supercell": 331, "dopant_chemical_potential": -1.3120441066666666, "eform": -1.7523607933333332, "hostenergy": -174.05200089, "host_spacegroup": 164, "spin": 0, "converged": false}


unique_id: 8067a0efa00531e304d66d407e51fe87
username: fafb
key_value_pairs:
  {"name": "Se4W2_Cl_ads1", "host": "W2Se4", "dopant": "Cl", "site": "ads1", "depth": 2.2362539365527025, "conv1": -0.0041699, "conv2": -0.00137721, "en1": -685.18988385, "en2": -685.21391185, "defecttype": "adsorbate", "extension_factor": 1.175200950815992, "supercell": 441, "dopant_chemical_potential": -1.84984151, "eform": 0.5103437699999303, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 1, "converged": true}


unique_id: af0a78293cc16d5b0da769bb8a00911b
username: fafb
key_value_pairs:
  {"name": "Sn2_Lu_int1", "host": "Sn2", "dopant": "Lu", "site": "int1", "depth": 0.0006096657138454217, "conv1": -0.00202395, "conv2": 0.00181938, "en1": -62.99460645, "en2": -63.03300979, "defecttype": "interstitial", "extension_factor": 1.4181041288171423, "supercell": 331, "dopant_chemical_potential": -4.452474715, "eform": -0.9322697650000018, "hostenergy": -57.64826531, "host_spacegroup": 164, "spin": 1, "converged": true}


unique_id: efa56e199d89ef493dc3ba8f2cdd0fc7
username: fafb
key_value_pairs:
  {"name": "Si2_S_ads1", "host": "Si2", "dopant": "S", "site": "ads1", "depth": 5.838174581546035, "conv1": -0.00489644, "conv2": -0.00819989, "en1": -87.72719266, "en2": -87.81156357, "defecttype": "adsorbate", "extension_factor": 1.0819768190429748, "supercell": 331, "dopant_chemical_potential": -3.50545684, "eform": -1.850947060000004, "hostenergy": -82.45515967, "host_spacegroup": 164, "spin": 2, "converged": true}


unique_id: 4b04586945873d33791e59e5ac46785c
username: fafb
key_value_pairs:
  {"name": "Se4W2_B_int4", "host": "W2Se4", "dopant": "B", "site": "int4", "depth": -0.5999241570835067, "conv1": -0.00297439, "conv2": -0.000195877, "en1": -688.41582226, "en2": -688.43555217, "defecttype": "interstitial", "extension_factor": 1.0364709729557204, "supercell": 441, "dopant_chemical_potential": -6.7059564875, "eform": 2.144818427499924, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": -1, "converged": true}


unique_id: 7453b11fdfc1778f43e9b0ed41282a31
username: fafb
key_value_pairs:
  {"name": "Se4W2_Ir_int2", "host": "W2Se4", "dopant": "Ir", "site": "int2", "depth": 0.27414143525784573, "conv1": -0.836542, "conv2": -0.112409, "en1": -656.22077154, "en2": -661.60988339, "defecttype": "interstitial", "extension_factor": 2.723255657122144, "supercell": 441, "dopant_chemical_potential": -8.8569808225, "eform": 31.121511542499924, "hostenergy": -683.87441411, "host_spacegroup": 11, "spin": 0, "converged": false}


unique_id: fd61368926746fac739affd7e085f145
username: fafb
key_value_pairs:
  {"name": "Te4W2_Y_int4", "host": "W2Te4", "dopant": "Y", "site": "int4", "depth": -0.6584385823543577, "conv1": -0.116322, "conv2": -0.00450562, "en1": -353.72180283, "en2": -353.73881404, "defecttype": "interstitial", "extension_factor": 1.200102258343544, "supercell": 331, "dopant_chemical_potential": -6.42870606, "eform": 5.073365839999983, "hostenergy": -352.38347382, "host_spacegroup": 11, "spin": 1, "converged": false}


unique_id: 9e0e751e01c3faf4777b4a0727cff28e
username: fafb
key_value_pairs:
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