From 610c06a0f0f0d4189d9274ae046bcd6d59daf30c Mon Sep 17 00:00:00 2001 From: FayettG <87972281+FayettG@users.noreply.github.com> Date: Sun, 24 Apr 2022 02:05:13 +0100 Subject: [PATCH] Adding a file --- notebooks/data/1.csv | 1578 +++++++++++++++++++++++++++ notebooks/data/2.csv | 1578 +++++++++++++++++++++++++++ notebooks/data/co.csv | 972 +++++++++++++++++ notebooks/data/jz5b01660_si_001.pdf | Bin 0 -> 1647848 bytes notebooks/data/oh.csv | 636 +++++++++++ notebooks/workbook.ipynb | 1094 +++++++++++++++++++ 6 files changed, 5858 insertions(+) create mode 100644 notebooks/data/1.csv create mode 100644 notebooks/data/2.csv create mode 100644 notebooks/data/co.csv create mode 100644 notebooks/data/jz5b01660_si_001.pdf create mode 100644 notebooks/data/oh.csv create mode 100644 notebooks/workbook.ipynb diff --git a/notebooks/data/1.csv b/notebooks/data/1.csv new file mode 100644 index 0000000..fa2a2d3 --- /dev/null +++ b/notebooks/data/1.csv @@ -0,0 +1,1578 @@ 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+Os3Au-Au-Os,0.945953065,-3.693407031,1.822860963,1.22303443,5.058340922,2.330167256,9.23,2.31,2.54,6.01,-3.56,1.59,1.01 +Ir3Sc-Sc-Ir,0.163331122,1.479581836,1.970661511,-1.28402965,4.565364837,1.814968834,6.56,0.19,1.36,3.84,1.5,1.81,1.24 +Ir3Ti-Ti-Ir,0.229253918,0.816577446,1.84843259,-0.952071034,4.274824956,1.907488362,6.83,0.08,1.54,4.63,1.5,1.61,1.08 +Ir3V-V-Ir,0.368368958,0.437286749,2.002742406,-0.69341803,3.400694758,1.951320694,6.75,0.53,1.63,4.88,1.06,1.49,0.98 +Ir3Mn-Mn-Ir,0.530827503,-0.484448317,2.396517947,0.013861197,1.836907789,1.912433258,7.43,0,1.55,5.45,0.07,1.43,0.86 +Ir3Fe-Fe-Ir,0.654262717,-1.16691078,1.976702051,0.126054408,2.265934645,2.043779527,7.9,0.15,1.83,5.54,-0.92,1.41,0.8 +Ir3Co-Co-Ir,0.759076485,-1.289298344,1.662818242,0.114309947,3.283224873,2.065935451,7.88,0.66,1.88,5.76,-1.17,1.39,0.76 +Ir3Ni-Ni-Ir,0.862635609,-1.177554679,1.296321857,0.058879548,5.613742413,2.079059677,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +Ir3Cu-Cu-Ir,0.962852201,-2.210284702,1.100347274,0.731917523,7.674649461,2.074698767,7.73,1.24,1.9,5.3,-2.67,1.41,0.67 +Ir3Y-Y-Ir,0.1717931,1.751676627,2.37141562,-1.125297194,3.447868213,2.022284595,6.22,0.31,1.22,3.42,1.95,1.99,1.58 +Ir3Zr-Zr-Ir,0.261307396,0.928481227,2.426768418,-0.808098269,2.867339837,1.79884716,6.63,0.43,1.33,4.35,1.95,1.77,1.41 +Ir3Nb-Nb-Ir,0.38809873,0.225897856,2.475741592,-0.571147702,2.591932536,1.936875036,6.76,0.9,1.6,4.69,1.41,1.62,1.28 +Ir3Mo-Mo-Ir,0.494102075,-0.336534887,2.529691774,-0.380142948,2.386259378,2.183911871,7.09,0.75,2.16,5.09,0.35,1.55,1.2 +Ir3Ru-Ru-Ir,0.707315535,-1.419530783,2.173499982,-0.072149387,2.661289809,2.2,7.36,1.05,2.2,5.73,-1.41,1.48,1.05 +Ir3Rh-Rh-Ir,0.788818743,-1.720390646,1.982683795,0.111652506,3.097548795,2.231657523,7.46,1.14,2.28,5.91,-1.73,1.49,0.99 +Ir3Pd-Pd-Ir,0.906533713,-2.183721999,1.695792532,0.351786093,3.664638967,2.2,8.34,0.56,2.2,5.9,-1.83,1.52,0.94 +Ir3Ag-Ag-Ir,0.964490292,-3.79524764,1.472714566,1.673237786,7.386597485,2.087740577,7.58,1.3,1.93,5.01,-4.3,1.59,0.89 +Ir3La-La-Ir,0.178500742,1.761965999,2.414448036,-0.953394116,2.9450375,1.992592061,5.77,0.5,1.1,3.3,2,1.92,1.58 +Ir3Ta-Ta-Ir,0.358369892,0.37701777,2.676498964,-0.602548987,2.539429462,1.887513698,7.89,0.32,1.5,4.86,2,1.62,1.34 +Ir3W-W-Ir,0.463147613,-0.278941499,2.772345279,-0.379100784,2.309909271,2.262655365,7.98,0.86,2.36,5.09,0.77,1.56,1.27 +Ir3Re-Re-Ir,0.578626993,-1.086775781,2.833047858,-0.180094664,2.174637898,2.074698767,7.88,0.15,1.9,5.88,-0.51,1.52,1.2 +Ir3Os-Os-Ir,0.679988953,-1.698267628,2.688239109,-0.050774572,2.267366468,2.2,8.7,1.1,2.2,6.25,-1.5,1.49,1.13 +Ir3Ir-Ir-Ir,0.768099385,-2.103128983,2.400119028,0.078844082,2.620225724,2.2,9.1,1.57,2.2,6.63,-2.11,1.5,1.08 +Ir3Pt-Pt-Ir,0.868474545,-2.329220378,2.044432038,0.260504834,3.134979339,2.231657523,9,2.13,2.28,6.74,-2.25,1.53,1.04 +Ir3Au-Au-Ir,0.946821819,-3.545711617,1.761988807,1.073078386,4.868541652,2.330167256,9.23,2.31,2.54,6.01,-3.56,1.59,1.01 +Pt3Sc-Sc-Pt,0.170343794,1.122650746,1.896338493,-1.504569992,5.556594676,1.854284942,6.56,0.19,1.36,3.84,1.5,1.81,1.24 +Pt3Ti-Ti-Pt,0.239169025,0.689880872,1.755174646,-1.073368895,5.211319241,1.948808641,6.83,0.08,1.54,4.63,1.5,1.61,1.08 +Pt3V-V-Pt,0.37627617,0.451506964,1.991446562,-0.700332525,3.561033968,1.993590475,6.75,0.53,1.63,4.88,1.06,1.49,0.98 +Pt3Cr-Cr-Pt,0.486613161,0.172370776,2.257069356,-0.281125305,2.398533647,2.008186963,6.77,0.67,1.66,5.27,0.16,1.42,0.9 +Pt3Mn-Mn-Pt,0.531675272,-0.537465564,2.423926009,0.053929143,1.771449054,1.953860655,7.43,0,1.55,5.45,0.07,1.43,0.86 +Pt3Fe-Fe-Pt,0.666578818,-1.175382137,1.953986785,0.118189362,2.290872318,2.088052164,7.9,0.15,1.83,5.54,-0.92,1.41,0.8 +Pt3Co-Co-Pt,0.765188608,-1.422345309,1.654968922,0.128684144,3.175738347,2.110688033,7.88,0.66,1.88,5.76,-1.17,1.39,0.76 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+IrZr3-Zr-Ir,0.377886234,0.772667107,2.375787151,-0.275312604,2.222301491,1.470841412,6.63,0.43,1.33,4.35,1.95,1.77,1.41 +IrNb3-Nb-Ir,0.447827827,0.407512391,2.413562536,-0.214628031,2.161397418,1.705220411,6.76,0.9,1.6,4.69,1.41,1.62,1.28 +IrMo3-Mo-Ir,0.52073987,-0.218455248,2.369774224,-0.132340259,2.188440637,2.167941391,7.09,0.75,2.16,5.09,0.35,1.55,1.2 +IrRu3-Ru-Ir,0.714701002,-1.353968266,2.087044074,0.041045378,2.609799461,2.2,7.36,1.05,2.2,5.73,-1.41,1.48,1.05 +IrRh3-Rh-Ir,0.798163171,-1.636093132,1.87912816,0.203374416,3.170055112,2.263770592,7.46,1.14,2.28,5.91,-1.73,1.49,0.99 +IrPd3-Pd-Ir,0.914074265,-1.93058321,1.564655164,0.34560464,3.830941802,2.2,8.34,0.56,2.2,5.9,-1.83,1.52,0.94 +IrAg3-Ag-Ir,0.977405345,-3.881204038,1.352446999,1.693566971,9.210335079,1.981209416,7.58,1.3,1.93,5.01,-4.3,1.59,0.89 +IrLa3-La-Ir,0.375489106,0.657298094,2.771040107,-1.087107917,6.554295971,1.34091502,5.77,0.5,1.1,3.3,2,1.92,1.58 +IrTa3-Ta-Ir,0.443052041,0.477842462,2.63785096,-0.250253558,2.197956734,1.61941271,7.89,0.32,1.5,4.86,2,1.62,1.34 +IrW3-W-Ir,0.505584758,-0.141130662,2.732869176,-0.155561846,2.162043324,2.327095137,7.98,0.86,2.36,5.09,0.77,1.56,1.27 +IrRe3-Re-Ir,0.726667465,-1.593548353,2.399459176,-0.186487445,2.227291116,1.956534079,7.88,0.15,1.9,5.88,-0.51,1.52,1.2 +IrOs3-Os-Ir,0.690214796,-1.655431017,2.703232929,-0.004195929,2.267445879,2.2,8.7,1.1,2.2,6.25,-1.5,1.49,1.13 +IrIr3-Ir-Ir,0.778099543,-2.104504039,2.399230809,0.077946926,2.622277895,2.2,9.1,1.57,2.2,6.63,-2.11,1.5,1.08 +IrPt3-Pt-Ir,0.878602584,-2.262631908,2.03277104,0.203354448,3.129962537,2.263770592,9,2.13,2.28,6.74,-2.25,1.53,1.04 +IrAu3-Au-Ir,0.961211683,-3.499146978,1.702797943,0.783945917,4.969335576,2.468036109,9.23,2.31,2.54,6.01,-3.56,1.59,1.01 +PtSc3-Sc-Pt,0.187756872,1.522911726,1.930080949,-0.632980138,3.230382234,1.508058178,6.56,0.19,1.36,3.84,1.5,1.81,1.24 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+PtY3-Y-Pt,0.207089443,1.23874231,2.250102495,-0.400390886,2.693904724,1.458655361,6.22,0.31,1.22,3.42,1.95,1.99,1.58 +PtZr3-Zr-Pt,0.293043426,1.058905,2.368222175,-0.327433006,2.452145197,1.481386158,6.63,0.43,1.33,4.35,1.95,1.77,1.41 +PtNb3-Nb-Pt,0.398747698,0.552883863,2.357689485,-0.248284601,2.361198224,1.717445465,6.76,0.9,1.6,4.69,1.41,1.62,1.28 +PtMo3-Mo-Pt,0.499599414,-0.06386785,2.308883666,-0.165482404,2.340985897,2.183483781,7.09,0.75,2.16,5.09,0.35,1.55,1.2 +PtRu3-Ru-Pt,0.704661369,-1.379066109,1.989491402,0.027124974,2.711312936,2.215772225,7.36,1.05,2.2,5.73,-1.41,1.48,1.05 +PtRh3-Rh-Pt,0.78827851,-1.586492385,1.789700232,0.227603793,3.365937568,2.28,7.46,1.14,2.28,5.91,-1.73,1.49,0.99 +PtPd3-Pd-Pt,0.913559293,-1.692804023,1.437427214,0.330766262,4.128544114,2.215772225,8.34,0.56,2.2,5.9,-1.83,1.52,0.94 +PtAg3-Ag-Pt,0.976354644,-3.76871202,1.255675322,1.781376769,10.36428475,1.995413089,7.58,1.3,1.93,5.01,-4.3,1.59,0.89 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+AuSc3-Sc-Au,0.210021485,1.28293623,1.719409936,-0.895349827,4.409402379,1.540983079,6.56,0.19,1.36,3.84,1.5,1.81,1.24 +AuTi3-Ti-Au,0.287204402,0.914556957,1.61462527,-0.655845005,3.532019129,1.702093135,6.83,0.08,1.54,4.63,1.5,1.61,1.08 +AuFe3-Fe-Au,0.673090895,-0.957924,1.854659789,0.263631561,2.496415056,1.954013749,7.9,0.15,1.83,5.54,-0.92,1.41,0.8 +AuCo3-Co-Au,0.775720104,-1.497992362,1.593164997,0.379982698,3.421354429,1.996608992,7.88,0.66,1.88,5.76,-1.17,1.39,0.76 +AuNi3-Ni-Au,0.881298219,-1.200217002,1.211226053,0.526647081,5.925264205,2.022057202,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +AuCu3-Cu-Au,0.978129029,-2.119996894,0.925893566,1.237784522,13.04979176,2.013583409,7.73,1.24,1.9,5.3,-2.67,1.41,0.67 +AuY3-Y-Au,0.247047803,1.415017927,2.188524756,-0.490246106,3.25327651,1.504362051,6.22,0.31,1.22,3.42,1.95,1.99,1.58 +AuZr3-Zr-Au,0.333481087,1.065273163,2.236596351,-0.398986799,2.837863181,1.513728738,6.63,0.43,1.33,4.35,1.95,1.77,1.41 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+AuW3-W-Au,0.504431635,-0.019819634,2.763573277,-0.132946092,2.157062748,2.39494942,7.98,0.86,2.36,5.09,0.77,1.56,1.27 +AuRe3-Re-Au,0.695766092,-1.45069515,2.384492077,-0.170035355,2.094544161,2.013583409,7.88,0.15,1.9,5.88,-0.51,1.52,1.2 +AuOs3-Os-Au,0.681811727,-1.836086719,2.558468996,-0.017870237,2.211741782,2.264148397,8.7,1.1,2.2,6.25,-1.5,1.49,1.13 +AuIr3-Ir-Au,0.777315415,-1.887100343,2.175551394,0.104965108,2.572901051,2.264148397,9.1,1.57,2.2,6.63,-2.11,1.5,1.08 +AuPt3-Pt-Au,0.89206191,-1.85486148,1.748341056,0.246374186,3.558459615,2.329778435,9,2.13,2.28,6.74,-2.25,1.53,1.04 +AuAu3-Au-Au,0.971938381,-3.333036754,1.453708543,1.014466975,6.872401297,2.54,9.23,2.31,2.54,6.01,-3.56,1.59,1.01 \ No newline at end of file diff --git a/notebooks/data/co.csv b/notebooks/data/co.csv new file mode 100644 index 0000000..8e22992 --- /dev/null +++ b/notebooks/data/co.csv @@ -0,0 +1,972 @@ +name,CO,filling,center,sigma_c,skewness,kurtosis,local_Pauling,IonizationPotential,ElectronAffinity,Pauling,WorkFunction,dBandCenter,AtomicRadius,OrbitalRadius +M-Ni-Cu,-1.438149,0.866845025,-1.0582361359999999,1.2256079579999999,0.37087020200000004,5.860200899,1.9069944859999999,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +M-Ni-Ru,-1.6667439999999998,0.870556035,-1.180083304,1.210548241,0.343018922,5.964618415,1.992737811,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +M-Ni-Rh,-1.6187280000000002,0.862961577,-1.1968395729999999,1.219834316,0.279196388,6.020930014,2.014205656,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +M-Ni-Pd,-1.69597,0.866354788,-1.127358063,1.156319776,0.284750287,6.080364474,1.992737811,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 +M-Ni-Ag,-1.8565669999999999,0.8823874820000001,-0.806608553,1.012896015,0.19742691399999998,10.77739629,1.91597814,7.64,1.16,1.91,5.77,-1.29,1.38,0.71 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