From 62c2b4a9fc50cea0d79e6e6b0b3d1281ab630634 Mon Sep 17 00:00:00 2001
From: Emre Ahmetcik <ahmetcik@fhi-berlin.mpg.de>
Date: Wed, 8 Aug 2018 16:42:31 +0200
Subject: [PATCH] small changes
---
hands-on/hands-on-tutorial.bkr | 194 ++++++++++++++++++---------------
1 file changed, 109 insertions(+), 85 deletions(-)
diff --git a/hands-on/hands-on-tutorial.bkr b/hands-on/hands-on-tutorial.bkr
index fcdbe02..d41d194 100644
--- a/hands-on/hands-on-tutorial.bkr
+++ b/hands-on/hands-on-tutorial.bkr
@@ -93,7 +93,7 @@
" and Matthias Scheffler<sup>1</sup> <br><br>",
" ",
" <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>",
- " <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: July 23, 2017]</span>",
+ " <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: August 8, 2018]</span>",
" </p>",
"</div>",
"</div>",
@@ -391,17 +391,19 @@
"'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PUJUPZHk2jrE1KVUS7H13mKBH4oVR.json',",
"'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/POIYfYCEIron9yzowfHWhVea-VEFW.json',",
"'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P_1mfRE8eDZ7zCLQwGT_3n8YC34dE.json'",
- "]"
+ "]",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 166,
+ "lineCount": 167,
"tags": "json_list"
},
{
@@ -419,6 +421,8 @@
"input": {
"body": [
"from nomad_sim.nomad_structures import NOMADStructure",
+ "import warnings",
+ "warnings.filterwarnings('ignore')",
"",
"nomad_structure_list = [NOMADStructure(in_file=json_path, file_format='NOMAD', take_first='False') for json_path in json_list]",
"",
@@ -435,11 +439,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 237
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 11,
+ "lineCount": 13,
"tags": "nomad_structure_list"
},
{
@@ -465,18 +469,19 @@
" ",
" data = zip(chemical_formula_list, energy_list, space_group_list, json_list)",
" df_out = pd.DataFrame(data, columns=['chemical_formula', 'energy', 'space_group', 'json_path'])",
- " return df_out"
+ " return df_out",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 5705
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 10,
+ "lineCount": 11,
"tags": "get_energies"
},
{
@@ -505,8 +510,8 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 3009
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 6
@@ -543,18 +548,19 @@
" ",
" df['energy_diff'] = df[225] - df[216]",
" df['json_path'] = df_path_of_min ",
- " return df[['energy_diff', 'json_path']]"
+ " return df[['energy_diff', 'json_path']]",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 1435
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 19,
+ "lineCount": 20,
"tags": "get_energy_diffs"
},
{
@@ -568,7 +574,11 @@
]
},
"output": {
- "state": {}
+ "state": {},
+ "selectedType": "Results",
+ "pluginName": "IPython",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 2
@@ -587,18 +597,20 @@
"evaluator": "IPython",
"input": {
"body": [
- "features_dict = {u'EA(B)': {'SeZn': -2.750999927520752, 'InSb': -1.8466999530792236, 'SZn': -2.844899892807007, 'BN': -1.8674999475479126, 'OSr': -3.0058999061584473, 'BrRb': -3.739300012588501, 'BaTe': -2.6659998893737793, 'BeSe': -2.750999927520752, 'MgS': -2.844899892807007, 'ClRb': -3.9707999229431152, 'BrNa': -3.739300012588501, 'BP': -1.9199999570846558, 'MgSe': -2.750999927520752, 'FK': -4.273499965667725, 'BrLi': -3.739300012588501, 'BSb': -1.8466999530792236, 'AsB': -1.8392000198364258, 'GeSn': -0.9490000009536743, 'GeSi': -0.9929999709129333, 'CaTe': -2.6659998893737793, 'ClK': -3.9707999229431152, 'CsI': -3.5134999752044678, 'MgO': -3.0058999061584473, 'BrCs': -3.739300012588501, 'CsF': -4.273499965667725, 'BrCu': -3.739300012588501, 'ILi': -3.5134999752044678, 'FLi': -4.273499965667725, 'CuF': -4.273499965667725, 'INa': -3.5134999752044678, 'Ge2': -0.9490000009536743, 'FNa': -4.273499965667725, 'C2': -0.8723999857902527, 'AgBr': -3.739300012588501, 'AsGa': -1.8392000198364258, 'CuI': -3.5134999752044678, 'AlN': -1.8674999475479126, 'Si2': -0.9929999709129333, 'SiSn': -0.9929999709129333, 'ClLi': -3.9707999229431152, 'ClNa': -3.9707999229431152, 'AsIn': -1.8392000198364258, 'OZn': -3.0058999061584473, 'CGe': -0.8723999857902527, 'CdO': -3.0058999061584473, 'InP': -1.9199999570846558, 'SSr': -2.844899892807007, 'InN': -1.8674999475479126, 'BaSe': -2.750999927520752, 'BrK': -3.739300012588501, 'BeTe': -2.6659998893737793, 'CdS': -2.844899892807007, 'CdTe': -2.6659998893737793, 'TeZn': -2.6659998893737793, 'GaP': -1.9199999570846558, 'CdSe': -2.750999927520752, 'MgTe': -2.6659998893737793, 'AlP': -1.9199999570846558, 'BeO': -3.0058999061584473, 'CaSe': -2.750999927520752, 'FRb': -4.273499965667725, 'SeSr': -2.750999927520752, 'CSi': -0.8723999857902527, 'AgCl': -3.9707999229431152, 'AgI': -3.5134999752044678, 'GaN': -1.8674999475479126, 'CaS': -2.844899892807007, 'AgF': -4.273499965667725, 'GaSb': -1.8466999530792236, 'IK': -3.5134999752044678, 'IRb': -3.5134999752044678, 'BaS': -2.844899892807007, 'CaO': -3.0058999061584473, 'AlAs': -1.8392000198364258, 'Sn2': -1.039199948310852, 'ClCu': -3.9707999229431152, 'CSn': -0.8723999857902527, 'BaO': -3.0058999061584473, 'ClCs': -3.9707999229431152, 'AlSb': -1.8466999530792236, 'SrTe': -2.6659998893737793, 'BeS': -2.844899892807007}, u'r_p(A)': {'SeZn': 1.5499999523162842, 'InSb': 1.5, 'SZn': 1.5499999523162842, 'BN': 0.8299999833106995, 'OSr': 2.549999952316284, 'BrRb': 3.200000047683716, 'BaTe': 2.630000114440918, 'BeSe': 1.2100000381469727, 'MgS': 1.899999976158142, 'ClRb': 3.200000047683716, 'BrNa': 2.5999999046325684, 'BP': 0.8299999833106995, 'MgSe': 1.899999976158142, 'FK': 2.440000057220459, 'BrLi': 2.0, 'BSb': 0.8299999833106995, 'AsB': 0.8299999833106995, 'GeSn': 1.340000033378601, 'GeSi': 1.159999966621399, 'CaTe': 2.319999933242798, 'ClK': 2.440000057220459, 'CsI': 3.1600000858306885, 'MgO': 1.899999976158142, 'BrCs': 3.1600000858306885, 'CsF': 3.1600000858306885, 'BrCu': 1.6799999475479126, 'ILi': 2.0, 'FLi': 2.0, 'CuF': 1.6799999475479126, 'INa': 2.5999999046325684, 'Ge2': 1.159999966621399, 'FNa': 2.5999999046325684, 'C2': 0.6299999952316284, 'AgBr': 1.8799999952316284, 'AsGa': 1.3300000429153442, 'CuI': 1.6799999475479126, 'AlN': 1.3899999856948853, 'Si2': 1.1299999952316284, 'SiSn': 1.340000033378601, 'ClLi': 2.0, 'ClNa': 2.5999999046325684, 'AsIn': 1.5, 'OZn': 1.5499999523162842, 'CGe': 1.159999966621399, 'CdO': 1.7400000095367432, 'InP': 1.5, 'SSr': 2.549999952316284, 'InN': 1.5, 'BaSe': 2.630000114440918, 'BrK': 2.440000057220459, 'BeTe': 1.2100000381469727, 'CdS': 1.7400000095367432, 'CdTe': 1.7400000095367432, 'TeZn': 1.5499999523162842, 'GaP': 1.3300000429153442, 'CdSe': 1.7400000095367432, 'MgTe': 1.899999976158142, 'AlP': 1.3899999856948853, 'BeO': 1.2100000381469727, 'CaSe': 2.319999933242798, 'FRb': 3.200000047683716, 'SeSr': 2.549999952316284, 'CSi': 1.1299999952316284, 'AgCl': 1.8799999952316284, 'AgI': 1.8799999952316284, 'GaN': 1.3300000429153442, 'CaS': 2.319999933242798, 'AgF': 1.8799999952316284, 'GaSb': 1.3300000429153442, 'IK': 2.440000057220459, 'IRb': 3.200000047683716, 'BaS': 2.630000114440918, 'CaO': 2.319999933242798, 'AlAs': 1.3899999856948853, 'Sn2': 1.340000033378601, 'ClCu': 1.6799999475479126, 'CSn': 1.340000033378601, 'BaO': 2.630000114440918, 'ClCs': 3.1600000858306885, 'AlSb': 1.3899999856948853, 'SrTe': 2.549999952316284, 'BeS': 1.2100000381469727}, u'IP(A)': {'SeZn': -10.135499954223633, 'InSb': -5.537399768829346, 'SZn': -10.135499954223633, 'BN': -8.1899995803833, 'OSr': -6.031599998474121, 'BrRb': -4.288899898529053, 'BaTe': -5.515699863433838, 'BeSe': -9.459400177001953, 'MgS': -8.037099838256836, 'ClRb': -4.288899898529053, 'BrNa': -5.223100185394287, 'BP': -8.1899995803833, 'MgSe': -8.037099838256836, 'FK': -4.433199882507324, 'BrLi': -5.329100131988525, 'BSb': -8.1899995803833, 'AsB': -8.1899995803833, 'GeSn': -7.042799949645996, 'GeSi': -7.566999912261963, 'CaTe': -6.427999973297119, 'ClK': -4.433199882507324, 'CsI': -4.006199836730957, 'MgO': -8.037099838256836, 'BrCs': -4.006199836730957, 'CsF': -4.006199836730957, 'BrCu': -8.388799667358398, 'ILi': -5.329100131988525, 'FLi': -5.329100131988525, 'CuF': -8.388799667358398, 'INa': -5.223100185394287, 'Ge2': -7.566999912261963, 'FNa': -5.223100185394287, 'C2': -10.851699829101562, 'AgBr': -8.058099746704102, 'AsGa': -5.81820011138916, 'CuI': -8.388799667358398, 'AlN': -5.7804999351501465, 'Si2': -7.757699966430664, 'SiSn': -7.042799949645996, 'ClLi': -5.329100131988525, 'ClNa': -5.223100185394287, 'AsIn': -5.537399768829346, 'OZn': -10.135499954223633, 'CGe': -7.566999912261963, 'CdO': -9.581399917602539, 'InP': -5.537399768829346, 'SSr': -6.031599998474121, 'InN': -5.537399768829346, 'BaSe': -5.515699863433838, 'BrK': -4.433199882507324, 'BeTe': -9.459400177001953, 'CdS': -9.581399917602539, 'CdTe': -9.581399917602539, 'TeZn': -10.135499954223633, 'GaP': -5.81820011138916, 'CdSe': -9.581399917602539, 'MgTe': -8.037099838256836, 'AlP': -5.7804999351501465, 'BeO': -9.459400177001953, 'CaSe': -6.427999973297119, 'FRb': -4.288899898529053, 'SeSr': -6.031599998474121, 'CSi': -7.757699966430664, 'AgCl': -8.058099746704102, 'AgI': -8.058099746704102, 'GaN': -5.81820011138916, 'CaS': -6.427999973297119, 'AgF': -8.058099746704102, 'GaSb': -5.81820011138916, 'IK': -4.433199882507324, 'IRb': -4.288899898529053, 'BaS': -5.515699863433838, 'CaO': -6.427999973297119, 'AlAs': -5.7804999351501465, 'Sn2': -7.042799949645996, 'ClCu': -8.388799667358398, 'CSn': -7.042799949645996, 'BaO': -5.515699863433838, 'ClCs': -4.006199836730957, 'AlSb': -5.7804999351501465, 'SrTe': -6.031599998474121, 'BeS': -9.459400177001953}, u'r_p(B)': {'SeZn': 0.949999988079071, 'InSb': 1.2300000190734863, 'SZn': 0.8500000238418579, 'BN': 0.5099999904632568, 'OSr': 0.4300000071525574, 'BrRb': 0.8799999952316284, 'BaTe': 1.1399999856948853, 'BeSe': 0.949999988079071, 'MgS': 0.8500000238418579, 'ClRb': 0.7599999904632568, 'BrNa': 0.8799999952316284, 'BP': 0.9700000286102295, 'MgSe': 0.949999988079071, 'FK': 0.3700000047683716, 'BrLi': 0.8799999952316284, 'BSb': 1.2300000190734863, 'AsB': 1.0399999618530273, 'GeSn': 1.159999966621399, 'GeSi': 1.1299999952316284, 'CaTe': 1.1399999856948853, 'ClK': 0.7599999904632568, 'CsI': 1.0700000524520874, 'MgO': 0.4300000071525574, 'BrCs': 0.8799999952316284, 'CsF': 0.3700000047683716, 'BrCu': 0.8799999952316284, 'ILi': 1.0700000524520874, 'FLi': 0.3700000047683716, 'CuF': 0.3700000047683716, 'INa': 1.0700000524520874, 'Ge2': 1.159999966621399, 'FNa': 0.3700000047683716, 'C2': 0.6299999952316284, 'AgBr': 0.8799999952316284, 'AsGa': 1.0399999618530273, 'CuI': 1.0700000524520874, 'AlN': 0.5099999904632568, 'Si2': 1.1299999952316284, 'SiSn': 1.1299999952316284, 'ClLi': 0.7599999904632568, 'ClNa': 0.7599999904632568, 'AsIn': 1.0399999618530273, 'OZn': 0.4300000071525574, 'CGe': 0.6299999952316284, 'CdO': 0.4300000071525574, 'InP': 0.9700000286102295, 'SSr': 0.8500000238418579, 'InN': 0.5099999904632568, 'BaSe': 0.949999988079071, 'BrK': 0.8799999952316284, 'BeTe': 1.1399999856948853, 'CdS': 0.8500000238418579, 'CdTe': 1.1399999856948853, 'TeZn': 1.1399999856948853, 'GaP': 0.9700000286102295, 'CdSe': 0.949999988079071, 'MgTe': 1.1399999856948853, 'AlP': 0.9700000286102295, 'BeO': 0.4300000071525574, 'CaSe': 0.949999988079071, 'FRb': 0.3700000047683716, 'SeSr': 0.949999988079071, 'CSi': 0.6299999952316284, 'AgCl': 0.7599999904632568, 'AgI': 1.0700000524520874, 'GaN': 0.5099999904632568, 'CaS': 0.8500000238418579, 'AgF': 0.3700000047683716, 'GaSb': 1.2300000190734863, 'IK': 1.0700000524520874, 'IRb': 1.0700000524520874, 'BaS': 0.8500000238418579, 'CaO': 0.4300000071525574, 'AlAs': 1.0399999618530273, 'Sn2': 1.340000033378601, 'ClCu': 0.7599999904632568, 'CSn': 0.6299999952316284, 'BaO': 0.4300000071525574, 'ClCs': 0.7599999904632568, 'AlSb': 1.2300000190734863, 'SrTe': 1.1399999856948853, 'BeS': 0.8500000238418579}, u'E_LUMO(B)': {'SeZn': 1.315999984741211, 'InSb': 0.10499999672174454, 'SZn': 0.6420000195503235, 'BN': 3.056999921798706, 'OSr': 2.5409998893737793, 'BrRb': 0.7080000042915344, 'BaTe': 0.0989999994635582, 'BeSe': 1.315999984741211, 'MgS': 0.6420000195503235, 'ClRb': 0.5740000009536743, 'BrNa': 0.7080000042915344, 'BP': 0.18299999833106995, 'MgSe': 1.315999984741211, 'FK': 1.2510000467300415, 'BrLi': 0.7080000042915344, 'BSb': 0.10499999672174454, 'AsB': 0.06400000303983688, 'GeSn': 2.174999952316284, 'GeSi': 0.4399999976158142, 'CaTe': 0.0989999994635582, 'ClK': 0.5740000009536743, 'CsI': 0.21299999952316284, 'MgO': 2.5409998893737793, 'BrCs': 0.7080000042915344, 'CsF': 1.2510000467300415, 'BrCu': 0.7080000042915344, 'ILi': 0.21299999952316284, 'FLi': 1.2510000467300415, 'CuF': 1.2510000467300415, 'INa': 0.21299999952316284, 'Ge2': 2.174999952316284, 'FNa': 1.2510000467300415, 'C2': 1.9919999837875366, 'AgBr': 0.7080000042915344, 'AsGa': 0.06400000303983688, 'CuI': 0.21299999952316284, 'AlN': 3.056999921798706, 'Si2': 0.4399999976158142, 'SiSn': 0.4399999976158142, 'ClLi': 0.5740000009536743, 'ClNa': 0.5740000009536743, 'AsIn': 0.06400000303983688, 'OZn': 2.5409998893737793, 'CGe': 1.9919999837875366, 'CdO': 2.5409998893737793, 'InP': 0.18299999833106995, 'SSr': 0.6420000195503235, 'InN': 3.056999921798706, 'BaSe': 1.315999984741211, 'BrK': 0.7080000042915344, 'BeTe': 0.0989999994635582, 'CdS': 0.6420000195503235, 'CdTe': 0.0989999994635582, 'TeZn': 0.0989999994635582, 'GaP': 0.18299999833106995, 'CdSe': 1.315999984741211, 'MgTe': 0.0989999994635582, 'AlP': 0.18299999833106995, 'BeO': 2.5409998893737793, 'CaSe': 1.315999984741211, 'FRb': 1.2510000467300415, 'SeSr': 1.315999984741211, 'CSi': 1.9919999837875366, 'AgCl': 0.5740000009536743, 'AgI': 0.21299999952316284, 'GaN': 3.056999921798706, 'CaS': 0.6420000195503235, 'AgF': 1.2510000467300415, 'GaSb': 0.10499999672174454, 'IK': 0.21299999952316284, 'IRb': 0.21299999952316284, 'BaS': 0.6420000195503235, 'CaO': 2.5409998893737793, 'AlAs': 0.06400000303983688, 'Sn2': 0.00800000037997961, 'ClCu': 0.5740000009536743, 'CSn': 1.9919999837875366, 'BaO': 2.5409998893737793, 'ClCs': 0.5740000009536743, 'AlSb': 0.10499999672174454, 'SrTe': 0.0989999994635582, 'BeS': 0.6420000195503235}, u'IP(B)': {'SeZn': -10.946000099182129, 'InSb': -8.468299865722656, 'SZn': -11.795100212097168, 'BN': -13.585200309753418, 'OSr': -16.43320083618164, 'BrRb': -12.6496000289917, 'BaTe': -9.866700172424316, 'BeSe': -10.946000099182129, 'MgS': -11.795100212097168, 'ClRb': -13.901800155639648, 'BrNa': -12.6496000289917, 'BP': -9.75059986114502, 'MgSe': -10.946000099182129, 'FK': -19.404300689697266, 'BrLi': -12.6496000289917, 'BSb': -8.468299865722656, 'AsB': -9.261899948120117, 'GeSn': -7.566999912261963, 'GeSi': -7.757699966430664, 'CaTe': -9.866700172424316, 'ClK': -13.901800155639648, 'CsI': -11.257100105285645, 'MgO': -16.43320083618164, 'BrCs': -12.6496000289917, 'CsF': -19.404300689697266, 'BrCu': -12.6496000289917, 'ILi': -11.257100105285645, 'FLi': -19.404300689697266, 'CuF': -19.404300689697266, 'INa': -11.257100105285645, 'Ge2': -7.566999912261963, 'FNa': -19.404300689697266, 'C2': -10.851699829101562, 'AgBr': -12.6496000289917, 'AsGa': -9.261899948120117, 'CuI': -11.257100105285645, 'AlN': -13.585200309753418, 'Si2': -7.757699966430664, 'SiSn': -7.757699966430664, 'ClLi': -13.901800155639648, 'ClNa': -13.901800155639648, 'AsIn': -9.261899948120117, 'OZn': -16.43320083618164, 'CGe': -10.851699829101562, 'CdO': -16.43320083618164, 'InP': -9.75059986114502, 'SSr': -11.795100212097168, 'InN': -13.585200309753418, 'BaSe': -10.946000099182129, 'BrK': -12.6496000289917, 'BeTe': -9.866700172424316, 'CdS': -11.795100212097168, 'CdTe': -9.866700172424316, 'TeZn': -9.866700172424316, 'GaP': -9.75059986114502, 'CdSe': -10.946000099182129, 'MgTe': -9.866700172424316, 'AlP': -9.75059986114502, 'BeO': -16.43320083618164, 'CaSe': -10.946000099182129, 'FRb': -19.404300689697266, 'SeSr': -10.946000099182129, 'CSi': -10.851699829101562, 'AgCl': -13.901800155639648, 'AgI': -11.257100105285645, 'GaN': -13.585200309753418, 'CaS': -11.795100212097168, 'AgF': -19.404300689697266, 'GaSb': -8.468299865722656, 'IK': -11.257100105285645, 'IRb': -11.257100105285645, 'BaS': -11.795100212097168, 'CaO': -16.43320083618164, 'AlAs': -9.261899948120117, 'Sn2': -7.042799949645996, 'ClCu': -13.901800155639648, 'CSn': -10.851699829101562, 'BaO': -16.43320083618164, 'ClCs': -13.901800155639648, 'AlSb': -8.468299865722656, 'SrTe': -9.866700172424316, 'BeS': -11.795100212097168}, u'r_s(A)': {'SeZn': 1.100000023841858, 'InSb': 1.1299999952316284, 'SZn': 1.100000023841858, 'BN': 0.8100000023841858, 'OSr': 1.909999966621399, 'BrRb': 2.240000009536743, 'BaTe': 2.1500000953674316, 'BeSe': 1.0800000429153442, 'MgS': 1.3300000429153442, 'ClRb': 2.240000009536743, 'BrNa': 1.7100000381469727, 'BP': 0.8100000023841858, 'MgSe': 1.3300000429153442, 'FK': 2.130000114440918, 'BrLi': 1.649999976158142, 'BSb': 0.8100000023841858, 'AsB': 0.8100000023841858, 'GeSn': 1.059999942779541, 'GeSi': 0.9200000166893005, 'CaTe': 1.7599999904632568, 'ClK': 2.130000114440918, 'CsI': 2.4600000381469727, 'MgO': 1.3300000429153442, 'BrCs': 2.4600000381469727, 'CsF': 2.4600000381469727, 'BrCu': 1.2000000476837158, 'ILi': 1.649999976158142, 'FLi': 1.649999976158142, 'CuF': 1.2000000476837158, 'INa': 1.7100000381469727, 'Ge2': 0.9200000166893005, 'FNa': 1.7100000381469727, 'C2': 0.6399999856948853, 'AgBr': 1.3200000524520874, 'AsGa': 0.9900000095367432, 'CuI': 1.2000000476837158, 'AlN': 1.090000033378601, 'Si2': 0.9399999976158142, 'SiSn': 1.059999942779541, 'ClLi': 1.649999976158142, 'ClNa': 1.7100000381469727, 'AsIn': 1.1299999952316284, 'OZn': 1.100000023841858, 'CGe': 0.9200000166893005, 'CdO': 1.2300000190734863, 'InP': 1.1299999952316284, 'SSr': 1.909999966621399, 'InN': 1.1299999952316284, 'BaSe': 2.1500000953674316, 'BrK': 2.130000114440918, 'BeTe': 1.0800000429153442, 'CdS': 1.2300000190734863, 'CdTe': 1.2300000190734863, 'TeZn': 1.100000023841858, 'GaP': 0.9900000095367432, 'CdSe': 1.2300000190734863, 'MgTe': 1.3300000429153442, 'AlP': 1.090000033378601, 'BeO': 1.0800000429153442, 'CaSe': 1.7599999904632568, 'FRb': 2.240000009536743, 'SeSr': 1.909999966621399, 'CSi': 0.9399999976158142, 'AgCl': 1.3200000524520874, 'AgI': 1.3200000524520874, 'GaN': 0.9900000095367432, 'CaS': 1.7599999904632568, 'AgF': 1.3200000524520874, 'GaSb': 0.9900000095367432, 'IK': 2.130000114440918, 'IRb': 2.240000009536743, 'BaS': 2.1500000953674316, 'CaO': 1.7599999904632568, 'AlAs': 1.090000033378601, 'Sn2': 1.059999942779541, 'ClCu': 1.2000000476837158, 'CSn': 1.059999942779541, 'BaO': 2.1500000953674316, 'ClCs': 2.4600000381469727, 'AlSb': 1.090000033378601, 'SrTe': 1.909999966621399, 'BeS': 1.0800000429153442}, u'd(A)': {'SeZn': 1.409999966621399, 'InSb': 1.4800000190734863, 'SZn': 1.409999966621399, 'BN': 0.8100000023841858, 'OSr': 2.2200000286102295, 'BrRb': 2.0399999618530273, 'BaTe': 2.359999895095825, 'BeSe': 1.2000000476837158, 'MgS': 1.7100000381469727, 'ClRb': 2.0399999618530273, 'BrNa': 1.4900000095367432, 'BP': 0.8100000023841858, 'MgSe': 1.7100000381469727, 'FK': 1.909999966621399, 'BrLi': 1.350000023841858, 'BSb': 0.8100000023841858, 'AsB': 0.8100000023841858, 'GeSn': 1.3700000047683716, 'GeSi': 1.159999966621399, 'CaTe': 1.9900000095367432, 'ClK': 1.909999966621399, 'CsI': 2.25, 'MgO': 1.7100000381469727, 'BrCs': 2.25, 'CsF': 2.25, 'BrCu': 1.0700000524520874, 'ILi': 1.350000023841858, 'FLi': 1.350000023841858, 'CuF': 1.0700000524520874, 'INa': 1.4900000095367432, 'Ge2': 1.159999966621399, 'FNa': 1.4900000095367432, 'C2': 0.6299999952316284, 'AgBr': 1.2400000095367432, 'AsGa': 1.2300000190734863, 'CuI': 1.0700000524520874, 'AlN': 1.2699999809265137, 'Si2': 1.090000033378601, 'SiSn': 1.3700000047683716, 'ClLi': 1.350000023841858, 'ClNa': 1.4900000095367432, 'AsIn': 1.4800000190734863, 'OZn': 1.409999966621399, 'CGe': 1.159999966621399, 'CdO': 1.5499999523162842, 'InP': 1.4800000190734863, 'SSr': 2.2200000286102295, 'InN': 1.4800000190734863, 'BaSe': 2.359999895095825, 'BrK': 1.909999966621399, 'BeTe': 1.2000000476837158, 'CdS': 1.5499999523162842, 'CdTe': 1.5499999523162842, 'TeZn': 1.409999966621399, 'GaP': 1.2300000190734863, 'CdSe': 1.5499999523162842, 'MgTe': 1.7100000381469727, 'AlP': 1.2699999809265137, 'BeO': 1.2000000476837158, 'CaSe': 1.9900000095367432, 'FRb': 2.0399999618530273, 'SeSr': 2.2200000286102295, 'CSi': 1.090000033378601, 'AgCl': 1.2400000095367432, 'AgI': 1.2400000095367432, 'GaN': 1.2300000190734863, 'CaS': 1.9900000095367432, 'AgF': 1.2400000095367432, 'GaSb': 1.2300000190734863, 'IK': 1.909999966621399, 'IRb': 2.0399999618530273, 'BaS': 2.359999895095825, 'CaO': 1.9900000095367432, 'AlAs': 1.2699999809265137, 'Sn2': 1.3700000047683716, 'ClCu': 1.0700000524520874, 'CSn': 1.3700000047683716, 'BaO': 2.359999895095825, 'ClCs': 2.25, 'AlSb': 1.2699999809265137, 'SrTe': 2.2200000286102295, 'BeS': 1.2000000476837158}, u'period(B)': {'SeZn': 4.0, 'InSb': 5.0, 'SZn': 3.0, 'BN': 2.0, 'OSr': 2.0, 'BrRb': 4.0, 'BaTe': 5.0, 'BeSe': 4.0, 'MgS': 3.0, 'ClRb': 3.0, 'BrNa': 4.0, 'BP': 3.0, 'MgSe': 4.0, 'FK': 2.0, 'BrLi': 4.0, 'BSb': 5.0, 'AsB': 4.0, 'GeSn': 4.0, 'GeSi': 3.0, 'CaTe': 5.0, 'ClK': 3.0, 'CsI': 5.0, 'MgO': 2.0, 'BrCs': 4.0, 'CsF': 2.0, 'BrCu': 4.0, 'ILi': 5.0, 'FLi': 2.0, 'CuF': 2.0, 'INa': 5.0, 'Ge2': 4.0, 'FNa': 2.0, 'C2': 2.0, 'AgBr': 4.0, 'AsGa': 4.0, 'CuI': 5.0, 'AlN': 2.0, 'Si2': 3.0, 'SiSn': 3.0, 'ClLi': 3.0, 'ClNa': 3.0, 'AsIn': 4.0, 'OZn': 2.0, 'CGe': 2.0, 'CdO': 2.0, 'InP': 3.0, 'SSr': 3.0, 'InN': 2.0, 'BaSe': 4.0, 'BrK': 4.0, 'BeTe': 5.0, 'CdS': 3.0, 'CdTe': 5.0, 'TeZn': 5.0, 'GaP': 3.0, 'CdSe': 4.0, 'MgTe': 5.0, 'AlP': 3.0, 'BeO': 2.0, 'CaSe': 4.0, 'FRb': 2.0, 'SeSr': 4.0, 'CSi': 2.0, 'AgCl': 3.0, 'AgI': 5.0, 'GaN': 2.0, 'CaS': 3.0, 'AgF': 2.0, 'GaSb': 5.0, 'IK': 5.0, 'IRb': 5.0, 'BaS': 3.0, 'CaO': 2.0, 'AlAs': 4.0, 'Sn2': 5.0, 'ClCu': 3.0, 'CSn': 2.0, 'BaO': 2.0, 'ClCs': 3.0, 'AlSb': 5.0, 'SrTe': 5.0, 'BeS': 3.0}, u'E_HOMO(A)': {'SeZn': -6.2170000076293945, 'InSb': -2.697000026702881, 'SZn': -6.2170000076293945, 'BN': -3.7149999141693115, 'OSr': -3.6410000324249268, 'BrRb': -2.359999895095825, 'BaTe': -3.3459999561309814, 'BeSe': -5.599999904632568, 'MgS': -4.7820000648498535, 'ClRb': -2.359999895095825, 'BrNa': -2.819000005722046, 'BP': -3.7149999141693115, 'MgSe': -4.7820000648498535, 'FK': -2.4260001182556152, 'BrLi': -2.874000072479248, 'BSb': -3.7149999141693115, 'AsB': -3.7149999141693115, 'GeSn': -3.865999937057495, 'GeSi': -4.046000003814697, 'CaTe': -3.864000082015991, 'ClK': -2.4260001182556152, 'CsI': -2.2200000286102295, 'MgO': -4.7820000648498535, 'BrCs': -2.2200000286102295, 'CsF': -2.2200000286102295, 'BrCu': -4.855999946594238, 'ILi': -2.874000072479248, 'FLi': -2.874000072479248, 'CuF': -4.855999946594238, 'INa': -2.819000005722046, 'Ge2': -4.046000003814697, 'FNa': -2.819000005722046, 'C2': 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'CsF': 55.0, 'BrCu': 29.0, 'ILi': 3.0, 'FLi': 3.0, 'CuF': 29.0, 'INa': 11.0, 'Ge2': 32.0, 'FNa': 11.0, 'C2': 6.0, 'AgBr': 47.0, 'AsGa': 31.0, 'CuI': 29.0, 'AlN': 13.0, 'Si2': 14.0, 'SiSn': 50.0, 'ClLi': 3.0, 'ClNa': 11.0, 'AsIn': 49.0, 'OZn': 30.0, 'CGe': 32.0, 'CdO': 48.0, 'InP': 49.0, 'SSr': 38.0, 'InN': 49.0, 'BaSe': 56.0, 'BrK': 19.0, 'BeTe': 4.0, 'CdS': 48.0, 'CdTe': 48.0, 'TeZn': 30.0, 'GaP': 31.0, 'CdSe': 48.0, 'MgTe': 12.0, 'AlP': 13.0, 'BeO': 4.0, 'CaSe': 20.0, 'FRb': 37.0, 'SeSr': 38.0, 'CSi': 14.0, 'AgCl': 47.0, 'AgI': 47.0, 'GaN': 31.0, 'CaS': 20.0, 'AgF': 47.0, 'GaSb': 31.0, 'IK': 19.0, 'IRb': 37.0, 'BaS': 56.0, 'CaO': 20.0, 'AlAs': 13.0, 'Sn2': 50.0, 'ClCu': 29.0, 'CSn': 50.0, 'BaO': 56.0, 'ClCs': 55.0, 'AlSb': 13.0, 'SrTe': 38.0, 'BeS': 4.0}, u'r_d(A)': {'SeZn': 2.25, 'InSb': 3.109999895095825, 'SZn': 2.25, 'BN': 1.9500000476837158, 'OSr': 1.2000000476837158, 'BrRb': 1.9600000381469727, 'BaTe': 1.350000023841858, 'BeSe': 2.880000114440918, 'MgS': 3.1700000762939453, 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1.2000000476837158, 'InN': 3.109999895095825, 'BaSe': 1.350000023841858, 'BrK': 1.7899999618530273, 'BeTe': 2.880000114440918, 'CdS': 2.5999999046325684, 'CdTe': 2.5999999046325684, 'TeZn': 2.25, 'GaP': 2.1600000858306885, 'CdSe': 2.5999999046325684, 'MgTe': 3.1700000762939453, 'AlP': 1.940000057220459, 'BeO': 2.880000114440918, 'CaSe': 0.6800000071525574, 'FRb': 1.9600000381469727, 'SeSr': 1.2000000476837158, 'CSi': 1.8899999856948853, 'AgCl': 2.9700000286102295, 'AgI': 2.9700000286102295, 'GaN': 2.1600000858306885, 'CaS': 0.6800000071525574, 'AgF': 2.9700000286102295, 'GaSb': 2.1600000858306885, 'IK': 1.7899999618530273, 'IRb': 1.9600000381469727, 'BaS': 1.350000023841858, 'CaO': 0.6800000071525574, 'AlAs': 1.940000057220459, 'Sn2': 2.0299999713897705, 'ClCu': 2.5799999237060547, 'CSn': 2.0299999713897705, 'BaO': 1.350000023841858, 'ClCs': 1.9700000286102295, 'AlSb': 1.940000057220459, 'SrTe': 1.2000000476837158, 'BeS': 2.880000114440918}, u'r_s(B)': {'SeZn': 0.800000011920929, 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0.8500000238418579, 'OZn': 0.46000000834465027, 'CGe': 0.6399999856948853, 'CdO': 0.46000000834465027, 'InP': 0.8299999833106995, 'SSr': 0.7400000095367432, 'InN': 0.5400000214576721, 'BaSe': 0.800000011920929, 'BrK': 0.75, 'BeTe': 0.9399999976158142, 'CdS': 0.7400000095367432, 'CdTe': 0.9399999976158142, 'TeZn': 0.9399999976158142, 'GaP': 0.8299999833106995, 'CdSe': 0.800000011920929, 'MgTe': 0.9399999976158142, 'AlP': 0.8299999833106995, 'BeO': 0.46000000834465027, 'CaSe': 0.800000011920929, 'FRb': 0.4099999964237213, 'SeSr': 0.800000011920929, 'CSi': 0.6399999856948853, 'AgCl': 0.6800000071525574, 'AgI': 0.8999999761581421, 'GaN': 0.5400000214576721, 'CaS': 0.7400000095367432, 'AgF': 0.4099999964237213, 'GaSb': 1.0, 'IK': 0.8999999761581421, 'IRb': 0.8999999761581421, 'BaS': 0.7400000095367432, 'CaO': 0.46000000834465027, 'AlAs': 0.8500000238418579, 'Sn2': 1.059999942779541, 'ClCu': 0.6800000071525574, 'CSn': 0.6399999856948853, 'BaO': 0.46000000834465027, 'ClCs': 0.6800000071525574, 'AlSb': 1.0, 'SrTe': 0.9399999976158142, 'BeS': 0.7400000095367432}, u'r_d(B)': {'SeZn': 2.180000066757202, 'InSb': 2.059999942779541, 'SZn': 2.369999885559082, 'BN': 1.5399999618530273, 'OSr': 2.2200000286102295, 'BrRb': 1.8700000047683716, 'BaTe': 1.8300000429153442, 'BeSe': 2.180000066757202, 'MgS': 2.369999885559082, 'ClRb': 1.6699999570846558, 'BrNa': 1.8700000047683716, 'BP': 1.7699999809265137, 'MgSe': 2.180000066757202, 'FK': 1.4299999475479126, 'BrLi': 1.8700000047683716, 'BSb': 2.059999942779541, 'AsB': 2.0199999809265137, 'GeSn': 2.369999885559082, 'GeSi': 1.8899999856948853, 'CaTe': 1.8300000429153442, 'ClK': 1.6699999570846558, 'CsI': 1.7200000286102295, 'MgO': 2.2200000286102295, 'BrCs': 1.8700000047683716, 'CsF': 1.4299999475479126, 'BrCu': 1.8700000047683716, 'ILi': 1.7200000286102295, 'FLi': 1.4299999475479126, 'CuF': 1.4299999475479126, 'INa': 1.7200000286102295, 'Ge2': 2.369999885559082, 'FNa': 1.4299999475479126, 'C2': 1.6299999952316284, 'AgBr': 1.8700000047683716, 'AsGa': 2.0199999809265137, 'CuI': 1.7200000286102295, 'AlN': 1.5399999618530273, 'Si2': 1.8899999856948853, 'SiSn': 1.8899999856948853, 'ClLi': 1.6699999570846558, 'ClNa': 1.6699999570846558, 'AsIn': 2.0199999809265137, 'OZn': 2.2200000286102295, 'CGe': 1.6299999952316284, 'CdO': 2.2200000286102295, 'InP': 1.7699999809265137, 'SSr': 2.369999885559082, 'InN': 1.5399999618530273, 'BaSe': 2.180000066757202, 'BrK': 1.8700000047683716, 'BeTe': 1.8300000429153442, 'CdS': 2.369999885559082, 'CdTe': 1.8300000429153442, 'TeZn': 1.8300000429153442, 'GaP': 1.7699999809265137, 'CdSe': 2.180000066757202, 'MgTe': 1.8300000429153442, 'AlP': 1.7699999809265137, 'BeO': 2.2200000286102295, 'CaSe': 2.180000066757202, 'FRb': 1.4299999475479126, 'SeSr': 2.180000066757202, 'CSi': 1.6299999952316284, 'AgCl': 1.6699999570846558, 'AgI': 1.7200000286102295, 'GaN': 1.5399999618530273, 'CaS': 2.369999885559082, 'AgF': 1.4299999475479126, 'GaSb': 2.059999942779541, 'IK': 1.7200000286102295, 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35.0, 'BaTe': 52.0, 'BeSe': 34.0, 'MgS': 16.0, 'ClRb': 17.0, 'BrNa': 35.0, 'BP': 15.0, 'MgSe': 34.0, 'FK': 9.0, 'BrLi': 35.0, 'BSb': 51.0, 'AsB': 33.0, 'GeSn': 32.0, 'GeSi': 14.0, 'CaTe': 52.0, 'ClK': 17.0, 'CsI': 53.0, 'MgO': 8.0, 'BrCs': 35.0, 'CsF': 9.0, 'BrCu': 35.0, 'ILi': 53.0, 'FLi': 9.0, 'CuF': 9.0, 'INa': 53.0, 'Ge2': 32.0, 'FNa': 9.0, 'C2': 6.0, 'AgBr': 35.0, 'AsGa': 33.0, 'CuI': 53.0, 'AlN': 7.0, 'Si2': 14.0, 'SiSn': 14.0, 'ClLi': 17.0, 'ClNa': 17.0, 'AsIn': 33.0, 'OZn': 8.0, 'CGe': 6.0, 'CdO': 8.0, 'InP': 15.0, 'SSr': 16.0, 'InN': 7.0, 'BaSe': 34.0, 'BrK': 35.0, 'BeTe': 52.0, 'CdS': 16.0, 'CdTe': 52.0, 'TeZn': 52.0, 'GaP': 15.0, 'CdSe': 34.0, 'MgTe': 52.0, 'AlP': 15.0, 'BeO': 8.0, 'CaSe': 34.0, 'FRb': 9.0, 'SeSr': 34.0, 'CSi': 6.0, 'AgCl': 17.0, 'AgI': 53.0, 'GaN': 7.0, 'CaS': 16.0, 'AgF': 9.0, 'GaSb': 51.0, 'IK': 53.0, 'IRb': 53.0, 'BaS': 16.0, 'CaO': 8.0, 'AlAs': 33.0, 'Sn2': 50.0, 'ClCu': 17.0, 'CSn': 6.0, 'BaO': 8.0, 'ClCs': 17.0, 'AlSb': 51.0, 'SrTe': 52.0, 'BeS': 16.0}, u'E_HOMO(B)': {'SeZn': -6.6539998054504395, 'InSb': -4.991000175476074, 'SZn': -7.105999946594238, 'BN': -7.238999843597412, 'OSr': -9.196999549865723, 'BrRb': -8.00100040435791, 'BaTe': -6.109000205993652, 'BeSe': -6.6539998054504395, 'MgS': -7.105999946594238, 'ClRb': -8.699999809265137, 'BrNa': -8.00100040435791, 'BP': -5.5960001945495605, 'MgSe': -6.6539998054504395, 'FK': -11.293999671936035, 'BrLi': -8.00100040435791, 'BSb': -4.991000175476074, 'AsB': -5.341000080108643, 'GeSn': -4.046000003814697, 'GeSi': -4.163000106811523, 'CaTe': -6.109000205993652, 'ClK': -8.699999809265137, 'CsI': -7.236000061035156, 'MgO': -9.196999549865723, 'BrCs': -8.00100040435791, 'CsF': -11.293999671936035, 'BrCu': -8.00100040435791, 'ILi': -7.236000061035156, 'FLi': -11.293999671936035, 'CuF': -11.293999671936035, 'INa': -7.236000061035156, 'Ge2': -4.046000003814697, 'FNa': -11.293999671936035, 'C2': -5.415999889373779, 'AgBr': -8.00100040435791, 'AsGa': -5.341000080108643, 'CuI': -7.236000061035156, 'AlN': -7.238999843597412, 'Si2': -4.163000106811523, 'SiSn': -4.163000106811523, 'ClLi': -8.699999809265137, 'ClNa': -8.699999809265137, 'AsIn': -5.341000080108643, 'OZn': -9.196999549865723, 'CGe': -5.415999889373779, 'CdO': -9.196999549865723, 'InP': -5.5960001945495605, 'SSr': -7.105999946594238, 'InN': -7.238999843597412, 'BaSe': -6.6539998054504395, 'BrK': -8.00100040435791, 'BeTe': -6.109000205993652, 'CdS': -7.105999946594238, 'CdTe': -6.109000205993652, 'TeZn': -6.109000205993652, 'GaP': -5.5960001945495605, 'CdSe': -6.6539998054504395, 'MgTe': -6.109000205993652, 'AlP': -5.5960001945495605, 'BeO': -9.196999549865723, 'CaSe': -6.6539998054504395, 'FRb': -11.293999671936035, 'SeSr': -6.6539998054504395, 'CSi': -5.415999889373779, 'AgCl': -8.699999809265137, 'AgI': -7.236000061035156, 'GaN': -7.238999843597412, 'CaS': -7.105999946594238, 'AgF': -11.293999671936035, 'GaSb': -4.991000175476074, 'IK': -7.236000061035156, 'IRb': -7.236000061035156, 'BaS': -7.105999946594238, 'CaO': -9.196999549865723, 'AlAs': -5.341000080108643, 'Sn2': -3.865999937057495, 'ClCu': -8.699999809265137, 'CSn': -5.415999889373779, 'BaO': -9.196999549865723, 'ClCs': -8.699999809265137, 'AlSb': -4.991000175476074, 'SrTe': -6.109000205993652, 'BeS': -7.105999946594238}}"
+ "features_dict = {u'EA(B)': {'SeZn': -2.750999927520752, 'InSb': -1.8466999530792236, 'SZn': -2.844899892807007, 'BN': -1.8674999475479126, 'OSr': -3.0058999061584473, 'BrRb': -3.739300012588501, 'BaTe': -2.6659998893737793, 'BeSe': -2.750999927520752, 'MgS': -2.844899892807007, 'ClRb': -3.9707999229431152, 'BrNa': -3.739300012588501, 'BP': -1.9199999570846558, 'MgSe': -2.750999927520752, 'FK': -4.273499965667725, 'BrLi': -3.739300012588501, 'BSb': -1.8466999530792236, 'AsB': -1.8392000198364258, 'GeSn': -0.9490000009536743, 'GeSi': -0.9929999709129333, 'CaTe': -2.6659998893737793, 'ClK': -3.9707999229431152, 'CsI': -3.5134999752044678, 'MgO': -3.0058999061584473, 'BrCs': -3.739300012588501, 'CsF': -4.273499965667725, 'BrCu': -3.739300012588501, 'ILi': -3.5134999752044678, 'FLi': -4.273499965667725, 'CuF': -4.273499965667725, 'INa': -3.5134999752044678, 'Ge2': -0.9490000009536743, 'FNa': -4.273499965667725, 'C2': -0.8723999857902527, 'AgBr': -3.739300012588501, 'AsGa': -1.8392000198364258, 'CuI': -3.5134999752044678, 'AlN': -1.8674999475479126, 'Si2': -0.9929999709129333, 'SiSn': -0.9929999709129333, 'ClLi': -3.9707999229431152, 'ClNa': -3.9707999229431152, 'AsIn': -1.8392000198364258, 'OZn': -3.0058999061584473, 'CGe': -0.8723999857902527, 'CdO': -3.0058999061584473, 'InP': -1.9199999570846558, 'SSr': -2.844899892807007, 'InN': -1.8674999475479126, 'BaSe': -2.750999927520752, 'BrK': -3.739300012588501, 'BeTe': -2.6659998893737793, 'CdS': -2.844899892807007, 'CdTe': -2.6659998893737793, 'TeZn': -2.6659998893737793, 'GaP': -1.9199999570846558, 'CdSe': -2.750999927520752, 'MgTe': -2.6659998893737793, 'AlP': -1.9199999570846558, 'BeO': -3.0058999061584473, 'CaSe': -2.750999927520752, 'FRb': -4.273499965667725, 'SeSr': -2.750999927520752, 'CSi': -0.8723999857902527, 'AgCl': -3.9707999229431152, 'AgI': -3.5134999752044678, 'GaN': -1.8674999475479126, 'CaS': -2.844899892807007, 'AgF': -4.273499965667725, 'GaSb': -1.8466999530792236, 'IK': -3.5134999752044678, 'IRb': -3.5134999752044678, 'BaS': -2.844899892807007, 'CaO': -3.0058999061584473, 'AlAs': -1.8392000198364258, 'Sn2': -1.039199948310852, 'ClCu': -3.9707999229431152, 'CSn': -0.8723999857902527, 'BaO': -3.0058999061584473, 'ClCs': -3.9707999229431152, 'AlSb': -1.8466999530792236, 'SrTe': -2.6659998893737793, 'BeS': -2.844899892807007}, u'r_p(A)': {'SeZn': 1.5499999523162842, 'InSb': 1.5, 'SZn': 1.5499999523162842, 'BN': 0.8299999833106995, 'OSr': 2.549999952316284, 'BrRb': 3.200000047683716, 'BaTe': 2.630000114440918, 'BeSe': 1.2100000381469727, 'MgS': 1.899999976158142, 'ClRb': 3.200000047683716, 'BrNa': 2.5999999046325684, 'BP': 0.8299999833106995, 'MgSe': 1.899999976158142, 'FK': 2.440000057220459, 'BrLi': 2.0, 'BSb': 0.8299999833106995, 'AsB': 0.8299999833106995, 'GeSn': 1.340000033378601, 'GeSi': 1.159999966621399, 'CaTe': 2.319999933242798, 'ClK': 2.440000057220459, 'CsI': 3.1600000858306885, 'MgO': 1.899999976158142, 'BrCs': 3.1600000858306885, 'CsF': 3.1600000858306885, 'BrCu': 1.6799999475479126, 'ILi': 2.0, 'FLi': 2.0, 'CuF': 1.6799999475479126, 'INa': 2.5999999046325684, 'Ge2': 1.159999966621399, 'FNa': 2.5999999046325684, 'C2': 0.6299999952316284, 'AgBr': 1.8799999952316284, 'AsGa': 1.3300000429153442, 'CuI': 1.6799999475479126, 'AlN': 1.3899999856948853, 'Si2': 1.1299999952316284, 'SiSn': 1.340000033378601, 'ClLi': 2.0, 'ClNa': 2.5999999046325684, 'AsIn': 1.5, 'OZn': 1.5499999523162842, 'CGe': 1.159999966621399, 'CdO': 1.7400000095367432, 'InP': 1.5, 'SSr': 2.549999952316284, 'InN': 1.5, 'BaSe': 2.630000114440918, 'BrK': 2.440000057220459, 'BeTe': 1.2100000381469727, 'CdS': 1.7400000095367432, 'CdTe': 1.7400000095367432, 'TeZn': 1.5499999523162842, 'GaP': 1.3300000429153442, 'CdSe': 1.7400000095367432, 'MgTe': 1.899999976158142, 'AlP': 1.3899999856948853, 'BeO': 1.2100000381469727, 'CaSe': 2.319999933242798, 'FRb': 3.200000047683716, 'SeSr': 2.549999952316284, 'CSi': 1.1299999952316284, 'AgCl': 1.8799999952316284, 'AgI': 1.8799999952316284, 'GaN': 1.3300000429153442, 'CaS': 2.319999933242798, 'AgF': 1.8799999952316284, 'GaSb': 1.3300000429153442, 'IK': 2.440000057220459, 'IRb': 3.200000047683716, 'BaS': 2.630000114440918, 'CaO': 2.319999933242798, 'AlAs': 1.3899999856948853, 'Sn2': 1.340000033378601, 'ClCu': 1.6799999475479126, 'CSn': 1.340000033378601, 'BaO': 2.630000114440918, 'ClCs': 3.1600000858306885, 'AlSb': 1.3899999856948853, 'SrTe': 2.549999952316284, 'BeS': 1.2100000381469727}, u'IP(A)': {'SeZn': -10.135499954223633, 'InSb': -5.537399768829346, 'SZn': -10.135499954223633, 'BN': -8.1899995803833, 'OSr': -6.031599998474121, 'BrRb': -4.288899898529053, 'BaTe': -5.515699863433838, 'BeSe': -9.459400177001953, 'MgS': -8.037099838256836, 'ClRb': -4.288899898529053, 'BrNa': -5.223100185394287, 'BP': -8.1899995803833, 'MgSe': -8.037099838256836, 'FK': -4.433199882507324, 'BrLi': -5.329100131988525, 'BSb': -8.1899995803833, 'AsB': -8.1899995803833, 'GeSn': -7.042799949645996, 'GeSi': -7.566999912261963, 'CaTe': -6.427999973297119, 'ClK': -4.433199882507324, 'CsI': -4.006199836730957, 'MgO': -8.037099838256836, 'BrCs': -4.006199836730957, 'CsF': -4.006199836730957, 'BrCu': -8.388799667358398, 'ILi': -5.329100131988525, 'FLi': -5.329100131988525, 'CuF': -8.388799667358398, 'INa': -5.223100185394287, 'Ge2': -7.566999912261963, 'FNa': -5.223100185394287, 'C2': -10.851699829101562, 'AgBr': -8.058099746704102, 'AsGa': -5.81820011138916, 'CuI': -8.388799667358398, 'AlN': -5.7804999351501465, 'Si2': -7.757699966430664, 'SiSn': -7.042799949645996, 'ClLi': -5.329100131988525, 'ClNa': -5.223100185394287, 'AsIn': -5.537399768829346, 'OZn': -10.135499954223633, 'CGe': -7.566999912261963, 'CdO': -9.581399917602539, 'InP': -5.537399768829346, 'SSr': -6.031599998474121, 'InN': -5.537399768829346, 'BaSe': -5.515699863433838, 'BrK': -4.433199882507324, 'BeTe': -9.459400177001953, 'CdS': -9.581399917602539, 'CdTe': -9.581399917602539, 'TeZn': -10.135499954223633, 'GaP': -5.81820011138916, 'CdSe': -9.581399917602539, 'MgTe': -8.037099838256836, 'AlP': -5.7804999351501465, 'BeO': -9.459400177001953, 'CaSe': -6.427999973297119, 'FRb': -4.288899898529053, 'SeSr': -6.031599998474121, 'CSi': -7.757699966430664, 'AgCl': -8.058099746704102, 'AgI': -8.058099746704102, 'GaN': -5.81820011138916, 'CaS': -6.427999973297119, 'AgF': -8.058099746704102, 'GaSb': -5.81820011138916, 'IK': -4.433199882507324, 'IRb': -4.288899898529053, 'BaS': -5.515699863433838, 'CaO': -6.427999973297119, 'AlAs': -5.7804999351501465, 'Sn2': -7.042799949645996, 'ClCu': -8.388799667358398, 'CSn': -7.042799949645996, 'BaO': -5.515699863433838, 'ClCs': -4.006199836730957, 'AlSb': -5.7804999351501465, 'SrTe': -6.031599998474121, 'BeS': -9.459400177001953}, u'r_p(B)': {'SeZn': 0.949999988079071, 'InSb': 1.2300000190734863, 'SZn': 0.8500000238418579, 'BN': 0.5099999904632568, 'OSr': 0.4300000071525574, 'BrRb': 0.8799999952316284, 'BaTe': 1.1399999856948853, 'BeSe': 0.949999988079071, 'MgS': 0.8500000238418579, 'ClRb': 0.7599999904632568, 'BrNa': 0.8799999952316284, 'BP': 0.9700000286102295, 'MgSe': 0.949999988079071, 'FK': 0.3700000047683716, 'BrLi': 0.8799999952316284, 'BSb': 1.2300000190734863, 'AsB': 1.0399999618530273, 'GeSn': 1.159999966621399, 'GeSi': 1.1299999952316284, 'CaTe': 1.1399999856948853, 'ClK': 0.7599999904632568, 'CsI': 1.0700000524520874, 'MgO': 0.4300000071525574, 'BrCs': 0.8799999952316284, 'CsF': 0.3700000047683716, 'BrCu': 0.8799999952316284, 'ILi': 1.0700000524520874, 'FLi': 0.3700000047683716, 'CuF': 0.3700000047683716, 'INa': 1.0700000524520874, 'Ge2': 1.159999966621399, 'FNa': 0.3700000047683716, 'C2': 0.6299999952316284, 'AgBr': 0.8799999952316284, 'AsGa': 1.0399999618530273, 'CuI': 1.0700000524520874, 'AlN': 0.5099999904632568, 'Si2': 1.1299999952316284, 'SiSn': 1.1299999952316284, 'ClLi': 0.7599999904632568, 'ClNa': 0.7599999904632568, 'AsIn': 1.0399999618530273, 'OZn': 0.4300000071525574, 'CGe': 0.6299999952316284, 'CdO': 0.4300000071525574, 'InP': 0.9700000286102295, 'SSr': 0.8500000238418579, 'InN': 0.5099999904632568, 'BaSe': 0.949999988079071, 'BrK': 0.8799999952316284, 'BeTe': 1.1399999856948853, 'CdS': 0.8500000238418579, 'CdTe': 1.1399999856948853, 'TeZn': 1.1399999856948853, 'GaP': 0.9700000286102295, 'CdSe': 0.949999988079071, 'MgTe': 1.1399999856948853, 'AlP': 0.9700000286102295, 'BeO': 0.4300000071525574, 'CaSe': 0.949999988079071, 'FRb': 0.3700000047683716, 'SeSr': 0.949999988079071, 'CSi': 0.6299999952316284, 'AgCl': 0.7599999904632568, 'AgI': 1.0700000524520874, 'GaN': 0.5099999904632568, 'CaS': 0.8500000238418579, 'AgF': 0.3700000047683716, 'GaSb': 1.2300000190734863, 'IK': 1.0700000524520874, 'IRb': 1.0700000524520874, 'BaS': 0.8500000238418579, 'CaO': 0.4300000071525574, 'AlAs': 1.0399999618530273, 'Sn2': 1.340000033378601, 'ClCu': 0.7599999904632568, 'CSn': 0.6299999952316284, 'BaO': 0.4300000071525574, 'ClCs': 0.7599999904632568, 'AlSb': 1.2300000190734863, 'SrTe': 1.1399999856948853, 'BeS': 0.8500000238418579}, u'E_LUMO(B)': {'SeZn': 1.315999984741211, 'InSb': 0.10499999672174454, 'SZn': 0.6420000195503235, 'BN': 3.056999921798706, 'OSr': 2.5409998893737793, 'BrRb': 0.7080000042915344, 'BaTe': 0.0989999994635582, 'BeSe': 1.315999984741211, 'MgS': 0.6420000195503235, 'ClRb': 0.5740000009536743, 'BrNa': 0.7080000042915344, 'BP': 0.18299999833106995, 'MgSe': 1.315999984741211, 'FK': 1.2510000467300415, 'BrLi': 0.7080000042915344, 'BSb': 0.10499999672174454, 'AsB': 0.06400000303983688, 'GeSn': 2.174999952316284, 'GeSi': 0.4399999976158142, 'CaTe': 0.0989999994635582, 'ClK': 0.5740000009536743, 'CsI': 0.21299999952316284, 'MgO': 2.5409998893737793, 'BrCs': 0.7080000042915344, 'CsF': 1.2510000467300415, 'BrCu': 0.7080000042915344, 'ILi': 0.21299999952316284, 'FLi': 1.2510000467300415, 'CuF': 1.2510000467300415, 'INa': 0.21299999952316284, 'Ge2': 2.174999952316284, 'FNa': 1.2510000467300415, 'C2': 1.9919999837875366, 'AgBr': 0.7080000042915344, 'AsGa': 0.06400000303983688, 'CuI': 0.21299999952316284, 'AlN': 3.056999921798706, 'Si2': 0.4399999976158142, 'SiSn': 0.4399999976158142, 'ClLi': 0.5740000009536743, 'ClNa': 0.5740000009536743, 'AsIn': 0.06400000303983688, 'OZn': 2.5409998893737793, 'CGe': 1.9919999837875366, 'CdO': 2.5409998893737793, 'InP': 0.18299999833106995, 'SSr': 0.6420000195503235, 'InN': 3.056999921798706, 'BaSe': 1.315999984741211, 'BrK': 0.7080000042915344, 'BeTe': 0.0989999994635582, 'CdS': 0.6420000195503235, 'CdTe': 0.0989999994635582, 'TeZn': 0.0989999994635582, 'GaP': 0.18299999833106995, 'CdSe': 1.315999984741211, 'MgTe': 0.0989999994635582, 'AlP': 0.18299999833106995, 'BeO': 2.5409998893737793, 'CaSe': 1.315999984741211, 'FRb': 1.2510000467300415, 'SeSr': 1.315999984741211, 'CSi': 1.9919999837875366, 'AgCl': 0.5740000009536743, 'AgI': 0.21299999952316284, 'GaN': 3.056999921798706, 'CaS': 0.6420000195503235, 'AgF': 1.2510000467300415, 'GaSb': 0.10499999672174454, 'IK': 0.21299999952316284, 'IRb': 0.21299999952316284, 'BaS': 0.6420000195503235, 'CaO': 2.5409998893737793, 'AlAs': 0.06400000303983688, 'Sn2': 0.00800000037997961, 'ClCu': 0.5740000009536743, 'CSn': 1.9919999837875366, 'BaO': 2.5409998893737793, 'ClCs': 0.5740000009536743, 'AlSb': 0.10499999672174454, 'SrTe': 0.0989999994635582, 'BeS': 0.6420000195503235}, u'IP(B)': {'SeZn': -10.946000099182129, 'InSb': -8.468299865722656, 'SZn': -11.795100212097168, 'BN': -13.585200309753418, 'OSr': -16.43320083618164, 'BrRb': -12.6496000289917, 'BaTe': -9.866700172424316, 'BeSe': -10.946000099182129, 'MgS': -11.795100212097168, 'ClRb': -13.901800155639648, 'BrNa': -12.6496000289917, 'BP': -9.75059986114502, 'MgSe': -10.946000099182129, 'FK': -19.404300689697266, 'BrLi': -12.6496000289917, 'BSb': -8.468299865722656, 'AsB': -9.261899948120117, 'GeSn': -7.566999912261963, 'GeSi': -7.757699966430664, 'CaTe': -9.866700172424316, 'ClK': -13.901800155639648, 'CsI': -11.257100105285645, 'MgO': -16.43320083618164, 'BrCs': -12.6496000289917, 'CsF': -19.404300689697266, 'BrCu': -12.6496000289917, 'ILi': -11.257100105285645, 'FLi': -19.404300689697266, 'CuF': -19.404300689697266, 'INa': -11.257100105285645, 'Ge2': -7.566999912261963, 'FNa': -19.404300689697266, 'C2': -10.851699829101562, 'AgBr': -12.6496000289917, 'AsGa': -9.261899948120117, 'CuI': -11.257100105285645, 'AlN': -13.585200309753418, 'Si2': -7.757699966430664, 'SiSn': -7.757699966430664, 'ClLi': -13.901800155639648, 'ClNa': -13.901800155639648, 'AsIn': -9.261899948120117, 'OZn': -16.43320083618164, 'CGe': -10.851699829101562, 'CdO': -16.43320083618164, 'InP': -9.75059986114502, 'SSr': -11.795100212097168, 'InN': -13.585200309753418, 'BaSe': -10.946000099182129, 'BrK': -12.6496000289917, 'BeTe': -9.866700172424316, 'CdS': -11.795100212097168, 'CdTe': -9.866700172424316, 'TeZn': -9.866700172424316, 'GaP': -9.75059986114502, 'CdSe': -10.946000099182129, 'MgTe': -9.866700172424316, 'AlP': -9.75059986114502, 'BeO': -16.43320083618164, 'CaSe': -10.946000099182129, 'FRb': -19.404300689697266, 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1.649999976158142, 'BSb': 0.8100000023841858, 'AsB': 0.8100000023841858, 'GeSn': 1.059999942779541, 'GeSi': 0.9200000166893005, 'CaTe': 1.7599999904632568, 'ClK': 2.130000114440918, 'CsI': 2.4600000381469727, 'MgO': 1.3300000429153442, 'BrCs': 2.4600000381469727, 'CsF': 2.4600000381469727, 'BrCu': 1.2000000476837158, 'ILi': 1.649999976158142, 'FLi': 1.649999976158142, 'CuF': 1.2000000476837158, 'INa': 1.7100000381469727, 'Ge2': 0.9200000166893005, 'FNa': 1.7100000381469727, 'C2': 0.6399999856948853, 'AgBr': 1.3200000524520874, 'AsGa': 0.9900000095367432, 'CuI': 1.2000000476837158, 'AlN': 1.090000033378601, 'Si2': 0.9399999976158142, 'SiSn': 1.059999942779541, 'ClLi': 1.649999976158142, 'ClNa': 1.7100000381469727, 'AsIn': 1.1299999952316284, 'OZn': 1.100000023841858, 'CGe': 0.9200000166893005, 'CdO': 1.2300000190734863, 'InP': 1.1299999952316284, 'SSr': 1.909999966621399, 'InN': 1.1299999952316284, 'BaSe': 2.1500000953674316, 'BrK': 2.130000114440918, 'BeTe': 1.0800000429153442, 'CdS': 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2.0399999618530273, 'BaTe': 2.359999895095825, 'BeSe': 1.2000000476837158, 'MgS': 1.7100000381469727, 'ClRb': 2.0399999618530273, 'BrNa': 1.4900000095367432, 'BP': 0.8100000023841858, 'MgSe': 1.7100000381469727, 'FK': 1.909999966621399, 'BrLi': 1.350000023841858, 'BSb': 0.8100000023841858, 'AsB': 0.8100000023841858, 'GeSn': 1.3700000047683716, 'GeSi': 1.159999966621399, 'CaTe': 1.9900000095367432, 'ClK': 1.909999966621399, 'CsI': 2.25, 'MgO': 1.7100000381469727, 'BrCs': 2.25, 'CsF': 2.25, 'BrCu': 1.0700000524520874, 'ILi': 1.350000023841858, 'FLi': 1.350000023841858, 'CuF': 1.0700000524520874, 'INa': 1.4900000095367432, 'Ge2': 1.159999966621399, 'FNa': 1.4900000095367432, 'C2': 0.6299999952316284, 'AgBr': 1.2400000095367432, 'AsGa': 1.2300000190734863, 'CuI': 1.0700000524520874, 'AlN': 1.2699999809265137, 'Si2': 1.090000033378601, 'SiSn': 1.3700000047683716, 'ClLi': 1.350000023841858, 'ClNa': 1.4900000095367432, 'AsIn': 1.4800000190734863, 'OZn': 1.409999966621399, 'CGe': 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3.0, 'CSn': 2.0, 'BaO': 2.0, 'ClCs': 3.0, 'AlSb': 5.0, 'SrTe': 5.0, 'BeS': 3.0}, u'E_HOMO(A)': {'SeZn': -6.2170000076293945, 'InSb': -2.697000026702881, 'SZn': -6.2170000076293945, 'BN': -3.7149999141693115, 'OSr': -3.6410000324249268, 'BrRb': -2.359999895095825, 'BaTe': -3.3459999561309814, 'BeSe': -5.599999904632568, 'MgS': -4.7820000648498535, 'ClRb': -2.359999895095825, 'BrNa': -2.819000005722046, 'BP': -3.7149999141693115, 'MgSe': -4.7820000648498535, 'FK': -2.4260001182556152, 'BrLi': -2.874000072479248, 'BSb': -3.7149999141693115, 'AsB': -3.7149999141693115, 'GeSn': -3.865999937057495, 'GeSi': -4.046000003814697, 'CaTe': -3.864000082015991, 'ClK': -2.4260001182556152, 'CsI': -2.2200000286102295, 'MgO': -4.7820000648498535, 'BrCs': -2.2200000286102295, 'CsF': -2.2200000286102295, 'BrCu': -4.855999946594238, 'ILi': -2.874000072479248, 'FLi': -2.874000072479248, 'CuF': -4.855999946594238, 'INa': -2.819000005722046, 'Ge2': -4.046000003814697, 'FNa': -2.819000005722046, 'C2': 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0.6800000071525574, 'AlSb': 1.0, 'SrTe': 0.9399999976158142, 'BeS': 0.7400000095367432}, u'r_d(B)': {'SeZn': 2.180000066757202, 'InSb': 2.059999942779541, 'SZn': 2.369999885559082, 'BN': 1.5399999618530273, 'OSr': 2.2200000286102295, 'BrRb': 1.8700000047683716, 'BaTe': 1.8300000429153442, 'BeSe': 2.180000066757202, 'MgS': 2.369999885559082, 'ClRb': 1.6699999570846558, 'BrNa': 1.8700000047683716, 'BP': 1.7699999809265137, 'MgSe': 2.180000066757202, 'FK': 1.4299999475479126, 'BrLi': 1.8700000047683716, 'BSb': 2.059999942779541, 'AsB': 2.0199999809265137, 'GeSn': 2.369999885559082, 'GeSi': 1.8899999856948853, 'CaTe': 1.8300000429153442, 'ClK': 1.6699999570846558, 'CsI': 1.7200000286102295, 'MgO': 2.2200000286102295, 'BrCs': 1.8700000047683716, 'CsF': 1.4299999475479126, 'BrCu': 1.8700000047683716, 'ILi': 1.7200000286102295, 'FLi': 1.4299999475479126, 'CuF': 1.4299999475479126, 'INa': 1.7200000286102295, 'Ge2': 2.369999885559082, 'FNa': 1.4299999475479126, 'C2': 1.6299999952316284, 'AgBr': 1.8700000047683716, 'AsGa': 2.0199999809265137, 'CuI': 1.7200000286102295, 'AlN': 1.5399999618530273, 'Si2': 1.8899999856948853, 'SiSn': 1.8899999856948853, 'ClLi': 1.6699999570846558, 'ClNa': 1.6699999570846558, 'AsIn': 2.0199999809265137, 'OZn': 2.2200000286102295, 'CGe': 1.6299999952316284, 'CdO': 2.2200000286102295, 'InP': 1.7699999809265137, 'SSr': 2.369999885559082, 'InN': 1.5399999618530273, 'BaSe': 2.180000066757202, 'BrK': 1.8700000047683716, 'BeTe': 1.8300000429153442, 'CdS': 2.369999885559082, 'CdTe': 1.8300000429153442, 'TeZn': 1.8300000429153442, 'GaP': 1.7699999809265137, 'CdSe': 2.180000066757202, 'MgTe': 1.8300000429153442, 'AlP': 1.7699999809265137, 'BeO': 2.2200000286102295, 'CaSe': 2.180000066757202, 'FRb': 1.4299999475479126, 'SeSr': 2.180000066757202, 'CSi': 1.6299999952316284, 'AgCl': 1.6699999570846558, 'AgI': 1.7200000286102295, 'GaN': 1.5399999618530273, 'CaS': 2.369999885559082, 'AgF': 1.4299999475479126, 'GaSb': 2.059999942779541, 'IK': 1.7200000286102295, 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16.0}, u'E_HOMO(B)': {'SeZn': -6.6539998054504395, 'InSb': -4.991000175476074, 'SZn': -7.105999946594238, 'BN': -7.238999843597412, 'OSr': -9.196999549865723, 'BrRb': -8.00100040435791, 'BaTe': -6.109000205993652, 'BeSe': -6.6539998054504395, 'MgS': -7.105999946594238, 'ClRb': -8.699999809265137, 'BrNa': -8.00100040435791, 'BP': -5.5960001945495605, 'MgSe': -6.6539998054504395, 'FK': -11.293999671936035, 'BrLi': -8.00100040435791, 'BSb': -4.991000175476074, 'AsB': -5.341000080108643, 'GeSn': -4.046000003814697, 'GeSi': -4.163000106811523, 'CaTe': -6.109000205993652, 'ClK': -8.699999809265137, 'CsI': -7.236000061035156, 'MgO': -9.196999549865723, 'BrCs': -8.00100040435791, 'CsF': -11.293999671936035, 'BrCu': -8.00100040435791, 'ILi': -7.236000061035156, 'FLi': -11.293999671936035, 'CuF': -11.293999671936035, 'INa': -7.236000061035156, 'Ge2': -4.046000003814697, 'FNa': -11.293999671936035, 'C2': -5.415999889373779, 'AgBr': -8.00100040435791, 'AsGa': -5.341000080108643, 'CuI': -7.236000061035156, 'AlN': -7.238999843597412, 'Si2': -4.163000106811523, 'SiSn': -4.163000106811523, 'ClLi': -8.699999809265137, 'ClNa': -8.699999809265137, 'AsIn': -5.341000080108643, 'OZn': -9.196999549865723, 'CGe': -5.415999889373779, 'CdO': -9.196999549865723, 'InP': -5.5960001945495605, 'SSr': -7.105999946594238, 'InN': -7.238999843597412, 'BaSe': -6.6539998054504395, 'BrK': -8.00100040435791, 'BeTe': -6.109000205993652, 'CdS': -7.105999946594238, 'CdTe': -6.109000205993652, 'TeZn': -6.109000205993652, 'GaP': -5.5960001945495605, 'CdSe': -6.6539998054504395, 'MgTe': -6.109000205993652, 'AlP': -5.5960001945495605, 'BeO': -9.196999549865723, 'CaSe': -6.6539998054504395, 'FRb': -11.293999671936035, 'SeSr': -6.6539998054504395, 'CSi': -5.415999889373779, 'AgCl': -8.699999809265137, 'AgI': -7.236000061035156, 'GaN': -7.238999843597412, 'CaS': -7.105999946594238, 'AgF': -11.293999671936035, 'GaSb': -4.991000175476074, 'IK': -7.236000061035156, 'IRb': -7.236000061035156, 'BaS': -7.105999946594238, 'CaO': -9.196999549865723, 'AlAs': -5.341000080108643, 'Sn2': -3.865999937057495, 'ClCu': -8.699999809265137, 'CSn': -5.415999889373779, 'BaO': -9.196999549865723, 'ClCs': -8.699999809265137, 'AlSb': -4.991000175476074, 'SrTe': -6.109000205993652, 'BeS': -7.105999946594238}}",
+ "print \"Done\""
],
"hidden": true
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 1,
+ "lineCount": 2,
"tags": "get_descriptors"
},
{
@@ -1043,15 +1055,16 @@
" print('Number of total features generated: {0}'.format(df_combined_features.shape[1]))",
" ",
" return df_combined_features",
- ""
+ "print \"Done\""
],
"hidden": true
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 437,
@@ -1092,18 +1105,19 @@
" # arethmetic combinations ",
" df_combined = combine_features(df=df_features, allowed_operations=allowed_operations)",
" ",
- " return df_combined"
+ " return df_combined",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "BeakerDisplay",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 81
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 30,
+ "lineCount": 31,
"tags": "get_descriptors"
},
{
@@ -1137,8 +1151,8 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 1587
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 11
@@ -1173,18 +1187,19 @@
" json_paths = P_df['json_path'].tolist()",
" P_df = P_df['energy_diff']",
" ",
- " return P_df.values, D_df.values, feature_list, compounds_list, json_paths"
+ " return P_df.values, D_df.values, feature_list, compounds_list, json_paths",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "BeakerDisplay",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 89
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 17,
+ "lineCount": 18,
"tags": "get_data"
},
{
@@ -1204,8 +1219,8 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 93
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 5
@@ -1267,7 +1282,7 @@
"id": "markdownxZfCEL",
"type": "markdown",
"body": [
- "Our target is to find the best low dimensional descriptor for a linear model. The L0 regularization",
+ "Our target is to find the best low dimensional descriptor for a linear model. The $\\ell_0$ regularization",
"",
"$\\text{argmin}_{\\mathbf{c} \\in \\mathbb{R}^{m}} \\{\\|\\mathbf{P} - \\mathbf{D}\\mathbf{c}\\|^2_2 +\\lambda \\|\\mathbf{c}\\|_0\\}$",
"",
@@ -1298,17 +1313,19 @@
" except:",
" pass",
" RMSE = np.sqrt(SE_min/n_rows)",
- " return RMSE, coef_min, permu_min"
+ " return RMSE, coef_min, permu_min",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "BeakerDisplay",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 18,
+ "lineCount": 19,
"tags": "L0"
},
{
@@ -1339,7 +1356,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -1384,7 +1401,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -1408,18 +1425,19 @@
"for dim in range(1,4):",
" ax1.plot(X, Errors[dim-1], 's-', label='%sD' %dim)",
" ax2.plot(X, Time[dim-1], 's-', label='%sD' %dim)",
- "ax2.legend(loc='best')"
+ "ax2.legend(loc='best')",
+ "plt.show()"
]
},
"output": {
"state": {},
- "selectedType": "OutputContainer",
+ "selectedType": "Html",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
- "lineCount": 13
+ "lineCount": 14
},
{
"id": "markdownJAAraB",
@@ -1524,18 +1542,19 @@
" D_new = np.column_stack((D_new, np.ones(82)))",
" RMSE_LS = np.sqrt(np.linalg.lstsq(D_new,P)[1][0]/82.)",
" ",
- " return RMSE_LASSO, RMSE_LS, coef, selected_features"
+ " return RMSE_LASSO, RMSE_LS, coef, selected_features",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "BeakerDisplay",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 78
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 24
+ "lineCount": 25
},
{
"id": "markdown5p8ptN",
@@ -1561,7 +1580,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -1623,7 +1642,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0,
"dataresult": "\n1D RMSE: 0.296667854538 best features: [u'r_p(A)+r_d(B)']\n\n\n2D RMSE: 0.194137980385 best features: [u'r_p(A)+r_s(B)', u'(r_p(A)+r_s(B))^2']\n\n3D RMSE: 0.170545574785 best features: [u'r_p(A)+r_s(B)', u'(r_p(A)+r_s(B))^2', u'exp(r_p(A)+r_s(B))']\n"
},
@@ -1741,18 +1760,19 @@
" string += \"\\n\".join( [get_string([features[i] for i in o[0]], o[1], o[2]) for o in out] )",
" print string",
" ",
- " return out"
+ " return out",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 78
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 76,
+ "lineCount": 77,
"tags": "lasso_L0"
},
{
@@ -1771,7 +1791,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -1798,7 +1818,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -2088,7 +2108,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "BD5EDCE8B5C54B6691A129E659DCF765",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -2701,17 +2721,19 @@
"'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PhVVJJOydBaE8d2tVngRXEYiX0520.json'",
"]",
"",
- "json_dict = dict(zip(['RS', 'ZB', 'CsCl', 'NiAs', 'CrB'],[json_list_RS, json_list_ZB, json_list_CsCl, json_list_NiAs, json_list_CrB]))"
+ "json_dict = dict(zip(['RS', 'ZB', 'CsCl', 'NiAs', 'CrB'],[json_list_RS, json_list_ZB, json_list_CsCl, json_list_NiAs, json_list_CrB]))",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 428
+ "lineCount": 429
},
{
"id": "markdownwHVm7G",
@@ -2729,17 +2751,19 @@
"body": [
"from nomad_sim.nomad_structures import NOMADStructure",
"",
- "nomad_structure_dict = {struc_name: [NOMADStructure(in_file=json_path, file_format='NOMAD', take_first=False) for json_path in json_list] for struc_name, json_list in json_dict.iteritems()}"
+ "nomad_structure_dict = {struc_name: [NOMADStructure(in_file=json_path, file_format='NOMAD', take_first=False) for json_path in json_list] for struc_name, json_list in json_dict.iteritems()}",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0
},
"evaluatorReader": true,
- "lineCount": 3
+ "lineCount": 4
},
{
"id": "markdownHqjyzb",
@@ -2791,15 +2815,16 @@
" feature_list = df_desc.columns.tolist()",
" json_paths = df_P['json_path'].tolist()",
"",
- " return P, D,feature_list, compound_list, json_paths"
+ " return P, D,feature_list, compound_list, json_paths",
+ "print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
- "height": 122,
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "height": 0,
"dataresult": [
[
[
@@ -3744,7 +3769,7 @@
]
},
"evaluatorReader": true,
- "lineCount": 37
+ "lineCount": 38
},
{
"id": "markdown5Rqt2r",
@@ -3771,7 +3796,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
"height": 0
},
"evaluatorReader": true,
@@ -3952,8 +3977,7 @@
"",
"Des, D_selected, overlap = sis.get_results()[-1]",
"print \"Descriptors: %s \\nNumber of samples in overlap regions: %s\\n\" %(Des, overlap)"
- ],
- "hidden": true
+ ]
},
"output": {
"state": {},
@@ -4071,7 +4095,7 @@
"n_sis": null,
"units": "eV_angstrom",
"viewer_result": "8a055c69f90b5155",
- "lam": "0.24",
+ "lam": "0.17",
"image": "/user/AA_4K0A9VDU2MXW9EBCGPBA.png",
"tro": 3,
"ro": 3,
--
GitLab