From f34cfc9f21762e65ac4bd158ec8eb577184650a8 Mon Sep 17 00:00:00 2001 From: richardtran415 Date: Thu, 20 Sep 2018 12:22:41 -0700 Subject: [PATCH 1/4] added surface data for Li as json --- materials/surface/README.md | 81 +++++++++++++++++++++++++++++++++++++ 1 file changed, 81 insertions(+) create mode 100644 materials/surface/README.md diff --git a/materials/surface/README.md b/materials/surface/README.md new file mode 100644 index 0000000..cbda459 --- /dev/null +++ b/materials/surface/README.md @@ -0,0 +1,81 @@ +Surface properties for various facets of a material. Contains surface energy, work function and optionally the slab models (cif) for each facet as well as data on the occupation of each facet on the Wulff shape. Surface energy is defined as energy per unit area and available in units of eV/Å^2 or J/m^2. Work function is defined in units of eV. + + + + + + +## Example response in JSON + +```json +{'shape_factor': 4.96013873346222, + 'surface_anisotropy': 0.04637705541263514, + 'surfaces': [{'area_fraction': 0.19226716616368875, + 'is_reconstructed': False, + 'miller_index': [2, 2, 1], + 'surface_energy': 0.5184086506489078, + 'work_function': 2.552218081720839}, + {'area_fraction': 0.26542926842680997, + 'is_reconstructed': False, + 'miller_index': [1, 0, 0], + 'surface_energy': 0.45996547797531456, + 'work_function': 2.714391152777596}, + {'area_fraction': 0.0, + 'is_reconstructed': False, + 'miller_index': [1, 1, 1], + 'surface_energy': 0.5435974664571257, + 'work_function': 2.5988445180990416}, + {'area_fraction': 0.0, + 'is_reconstructed': False, + 'miller_index': [2, 1, 0], + 'surface_energy': 0.5055397635396154, + 'work_function': 2.9873480137108213}, + {'area_fraction': 0.15885373888143128, + 'is_reconstructed': False, + 'miller_index': [1, 1, 0], + 'surface_energy': 0.4984494059571347, + 'work_function': 3.221963437371}, + {'area_fraction': 0.0, + 'is_reconstructed': False, + 'miller_index': [2, 1, 1], + 'surface_energy': 0.5381822859832309, + 'work_function': 2.9403203740003514}, + {'area_fraction': 0.13846314062749543, + 'is_reconstructed': False, + 'miller_index': [3, 1, 0], + 'surface_energy': 0.49709679154472514, + 'work_function': 2.690052331489229}, + {'area_fraction': 0.0, + 'is_reconstructed': False, + 'miller_index': [3, 3, 1], + 'surface_energy': 0.5208613660199577, + 'work_function': 2.936977763228728}, + {'area_fraction': 0.03221908897702082, + 'is_reconstructed': False, + 'miller_index': [3, 1, 1], + 'surface_energy': 0.526948562929678, + 'work_function': 2.9073474695901087}, + {'area_fraction': 0.05298488355024783, + 'is_reconstructed': False, + 'miller_index': [3, 3, 2], + 'surface_energy': 0.5237718675797823, + 'work_function': 2.9403203740003514}, + {'area_fraction': 0.0031883557867715346, + 'is_reconstructed': False, + 'miller_index': [3, 2, 2], + 'surface_energy': 0.5352699545482272, + 'work_function': 2.737616060342865}, + {'area_fraction': 0.0, + 'is_reconstructed': False, + 'miller_index': [3, 2, 1], + 'surface_energy': 0.5343548100134592, + 'work_function': 2.695327858441586}, + {'area_fraction': 0.15659435758653442, + 'is_reconstructed': False, + 'miller_index': [3, 2, 0], + 'surface_energy': 0.5036046642284838, + 'work_function': 2.9450848018009306}], + 'weighted_surface_energy': 0.495069471203702, + 'weighted_work_function': 2.814857404756627} +``` + From 8a7611e49330c41bbd9fc85561f7f03c4ddb5add Mon Sep 17 00:00:00 2001 From: richardtran415 Date: Thu, 20 Sep 2018 12:26:17 -0700 Subject: [PATCH 2/4] changed to double quotations --- materials/surface/README.md | 138 ++++++++++++++++++------------------ 1 file changed, 69 insertions(+), 69 deletions(-) diff --git a/materials/surface/README.md b/materials/surface/README.md index cbda459..4b4bfaf 100644 --- a/materials/surface/README.md +++ b/materials/surface/README.md @@ -8,74 +8,74 @@ Surface properties for various facets of a material. Contains surface energy, wo ## Example response in JSON ```json -{'shape_factor': 4.96013873346222, - 'surface_anisotropy': 0.04637705541263514, - 'surfaces': [{'area_fraction': 0.19226716616368875, - 'is_reconstructed': False, - 'miller_index': [2, 2, 1], - 'surface_energy': 0.5184086506489078, - 'work_function': 2.552218081720839}, - {'area_fraction': 0.26542926842680997, - 'is_reconstructed': False, - 'miller_index': [1, 0, 0], - 'surface_energy': 0.45996547797531456, - 'work_function': 2.714391152777596}, - {'area_fraction': 0.0, - 'is_reconstructed': False, - 'miller_index': [1, 1, 1], - 'surface_energy': 0.5435974664571257, - 'work_function': 2.5988445180990416}, - {'area_fraction': 0.0, - 'is_reconstructed': False, - 'miller_index': [2, 1, 0], - 'surface_energy': 0.5055397635396154, - 'work_function': 2.9873480137108213}, - {'area_fraction': 0.15885373888143128, - 'is_reconstructed': False, - 'miller_index': [1, 1, 0], - 'surface_energy': 0.4984494059571347, - 'work_function': 3.221963437371}, - {'area_fraction': 0.0, - 'is_reconstructed': False, - 'miller_index': [2, 1, 1], - 'surface_energy': 0.5381822859832309, - 'work_function': 2.9403203740003514}, - {'area_fraction': 0.13846314062749543, - 'is_reconstructed': False, - 'miller_index': [3, 1, 0], - 'surface_energy': 0.49709679154472514, - 'work_function': 2.690052331489229}, - {'area_fraction': 0.0, - 'is_reconstructed': False, - 'miller_index': [3, 3, 1], - 'surface_energy': 0.5208613660199577, - 'work_function': 2.936977763228728}, - {'area_fraction': 0.03221908897702082, - 'is_reconstructed': False, - 'miller_index': [3, 1, 1], - 'surface_energy': 0.526948562929678, - 'work_function': 2.9073474695901087}, - {'area_fraction': 0.05298488355024783, - 'is_reconstructed': False, - 'miller_index': [3, 3, 2], - 'surface_energy': 0.5237718675797823, - 'work_function': 2.9403203740003514}, - {'area_fraction': 0.0031883557867715346, - 'is_reconstructed': False, - 'miller_index': [3, 2, 2], - 'surface_energy': 0.5352699545482272, - 'work_function': 2.737616060342865}, - {'area_fraction': 0.0, - 'is_reconstructed': False, - 'miller_index': [3, 2, 1], - 'surface_energy': 0.5343548100134592, - 'work_function': 2.695327858441586}, - {'area_fraction': 0.15659435758653442, - 'is_reconstructed': False, - 'miller_index': [3, 2, 0], - 'surface_energy': 0.5036046642284838, - 'work_function': 2.9450848018009306}], - 'weighted_surface_energy': 0.495069471203702, - 'weighted_work_function': 2.814857404756627} +{"shape_factor": 4.96013873346222, + "surface_anisotropy": 0.04637705541263514, + "surfaces": [{"area_fraction": 0.19226716616368875, + "is_reconstructed": False, + "miller_index": [2, 2, 1], + "surface_energy": 0.5184086506489078, + "work_function": 2.552218081720839}, + {"area_fraction": 0.26542926842680997, + "is_reconstructed": False, + "miller_index": [1, 0, 0], + "surface_energy": 0.45996547797531456, + "work_function": 2.714391152777596}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [1, 1, 1], + "surface_energy": 0.5435974664571257, + "work_function": 2.5988445180990416}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [2, 1, 0], + "surface_energy": 0.5055397635396154, + "work_function": 2.9873480137108213}, + {"area_fraction": 0.15885373888143128, + "is_reconstructed": False, + "miller_index": [1, 1, 0], + "surface_energy": 0.4984494059571347, + "work_function": 3.221963437371}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [2, 1, 1], + "surface_energy": 0.5381822859832309, + "work_function": 2.9403203740003514}, + {"area_fraction": 0.13846314062749543, + "is_reconstructed": False, + "miller_index": [3, 1, 0], + "surface_energy": 0.49709679154472514, + "work_function": 2.690052331489229}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [3, 3, 1], + "surface_energy": 0.5208613660199577, + "work_function": 2.936977763228728}, + {"area_fraction": 0.03221908897702082, + "is_reconstructed": False, + "miller_index": [3, 1, 1], + "surface_energy": 0.526948562929678, + "work_function": 2.9073474695901087}, + {"area_fraction": 0.05298488355024783, + "is_reconstructed": False, + "miller_index": [3, 3, 2], + "surface_energy": 0.5237718675797823, + "work_function": 2.9403203740003514}, + {"area_fraction": 0.0031883557867715346, + "is_reconstructed": False, + "miller_index": [3, 2, 2], + "surface_energy": 0.5352699545482272, + "work_function": 2.737616060342865}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [3, 2, 1], + "surface_energy": 0.5343548100134592, + "work_function": 2.695327858441586}, + {"area_fraction": 0.15659435758653442, + "is_reconstructed": False, + "miller_index": [3, 2, 0], + "surface_energy": 0.5036046642284838, + "work_function": 2.9450848018009306}], + "weighted_surface_energy": 0.495069471203702, + "weighted_work_function": 2.814857404756627} ``` From 6602c5369f378f7f7b920e9baa83240f02de96c6 Mon Sep 17 00:00:00 2001 From: richardtran415 Date: Thu, 20 Sep 2018 12:56:15 -0700 Subject: [PATCH 3/4] more docs for surfaces --- materials/surface/README.md | 2 +- materials/surface/shape_factor/README.md | 7 ++ .../surface/surface_anisotropy/README.md | 7 ++ materials/surface/surfaces/README.md | 70 +++++++++++++++++++ .../surface/surfaces/area_fraction/README.md | 7 ++ .../surfaces/is_reconstructed/README.md | 7 ++ .../surface/surfaces/miller_index/README.md | 7 ++ .../surface/surfaces/surface_energy/README.md | 7 ++ .../surface/surfaces/work_function/README.md | 7 ++ 9 files changed, 120 insertions(+), 1 deletion(-) create mode 100644 materials/surface/shape_factor/README.md create mode 100644 materials/surface/surface_anisotropy/README.md create mode 100644 materials/surface/surfaces/README.md create mode 100644 materials/surface/surfaces/area_fraction/README.md create mode 100644 materials/surface/surfaces/is_reconstructed/README.md create mode 100644 materials/surface/surfaces/miller_index/README.md create mode 100644 materials/surface/surfaces/surface_energy/README.md create mode 100644 materials/surface/surfaces/work_function/README.md diff --git a/materials/surface/README.md b/materials/surface/README.md index 4b4bfaf..7113ae2 100644 --- a/materials/surface/README.md +++ b/materials/surface/README.md @@ -1,4 +1,4 @@ -Surface properties for various facets of a material. Contains surface energy, work function and optionally the slab models (cif) for each facet as well as data on the occupation of each facet on the Wulff shape. Surface energy is defined as energy per unit area and available in units of eV/Å^2 or J/m^2. Work function is defined in units of eV. +Surface properties for various facets of a material. Contains surface energy, work function and optionally the slab models (cif) for each facet as well as data on the occupation of each facet on the Wulff shape. Surface energy is defined in units of J/m^2. Work function is defined in units of eV. diff --git a/materials/surface/shape_factor/README.md b/materials/surface/shape_factor/README.md new file mode 100644 index 0000000..3fdb06e --- /dev/null +++ b/materials/surface/shape_factor/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +4.96013873346222 +``` \ No newline at end of file diff --git a/materials/surface/surface_anisotropy/README.md b/materials/surface/surface_anisotropy/README.md new file mode 100644 index 0000000..886d564 --- /dev/null +++ b/materials/surface/surface_anisotropy/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +0.04637705541263514 +``` \ No newline at end of file diff --git a/materials/surface/surfaces/README.md b/materials/surface/surfaces/README.md new file mode 100644 index 0000000..728b2f1 --- /dev/null +++ b/materials/surface/surfaces/README.md @@ -0,0 +1,70 @@ +## Example response in JSON + +```json +[{"area_fraction": 0.19226716616368875, + "is_reconstructed": False, + "miller_index": [2, 2, 1], + "surface_energy": 0.5184086506489078, + "work_function": 2.552218081720839}, + {"area_fraction": 0.26542926842680997, + "is_reconstructed": False, + "miller_index": [1, 0, 0], + "surface_energy": 0.45996547797531456, + "work_function": 2.714391152777596}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [1, 1, 1], + "surface_energy": 0.5435974664571257, + "work_function": 2.5988445180990416}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [2, 1, 0], + "surface_energy": 0.5055397635396154, + "work_function": 2.9873480137108213}, + {"area_fraction": 0.15885373888143128, + "is_reconstructed": False, + "miller_index": [1, 1, 0], + "surface_energy": 0.4984494059571347, + "work_function": 3.221963437371}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [2, 1, 1], + "surface_energy": 0.5381822859832309, + "work_function": 2.9403203740003514}, + {"area_fraction": 0.13846314062749543, + "is_reconstructed": False, + "miller_index": [3, 1, 0], + "surface_energy": 0.49709679154472514, + "work_function": 2.690052331489229}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [3, 3, 1], + "surface_energy": 0.5208613660199577, + "work_function": 2.936977763228728}, + {"area_fraction": 0.03221908897702082, + "is_reconstructed": False, + "miller_index": [3, 1, 1], + "surface_energy": 0.526948562929678, + "work_function": 2.9073474695901087}, + {"area_fraction": 0.05298488355024783, + "is_reconstructed": False, + "miller_index": [3, 3, 2], + "surface_energy": 0.5237718675797823, + "work_function": 2.9403203740003514}, + {"area_fraction": 0.0031883557867715346, + "is_reconstructed": False, + "miller_index": [3, 2, 2], + "surface_energy": 0.5352699545482272, + "work_function": 2.737616060342865}, + {"area_fraction": 0.0, + "is_reconstructed": False, + "miller_index": [3, 2, 1], + "surface_energy": 0.5343548100134592, + "work_function": 2.695327858441586}, + {"area_fraction": 0.15659435758653442, + "is_reconstructed": False, + "miller_index": [3, 2, 0], + "surface_energy": 0.5036046642284838, + "work_function": 2.9450848018009306}] +``` + diff --git a/materials/surface/surfaces/area_fraction/README.md b/materials/surface/surfaces/area_fraction/README.md new file mode 100644 index 0000000..4e509a5 --- /dev/null +++ b/materials/surface/surfaces/area_fraction/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +0.19226716616368875 +``` \ No newline at end of file diff --git a/materials/surface/surfaces/is_reconstructed/README.md b/materials/surface/surfaces/is_reconstructed/README.md new file mode 100644 index 0000000..b609781 --- /dev/null +++ b/materials/surface/surfaces/is_reconstructed/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +False +``` \ No newline at end of file diff --git a/materials/surface/surfaces/miller_index/README.md b/materials/surface/surfaces/miller_index/README.md new file mode 100644 index 0000000..f03486b --- /dev/null +++ b/materials/surface/surfaces/miller_index/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +[2, 2, 1] +``` \ No newline at end of file diff --git a/materials/surface/surfaces/surface_energy/README.md b/materials/surface/surfaces/surface_energy/README.md new file mode 100644 index 0000000..5396af8 --- /dev/null +++ b/materials/surface/surfaces/surface_energy/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +0.5184086506489078 +``` \ No newline at end of file diff --git a/materials/surface/surfaces/work_function/README.md b/materials/surface/surfaces/work_function/README.md new file mode 100644 index 0000000..4f5a12b --- /dev/null +++ b/materials/surface/surfaces/work_function/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +2.552218081720839 +``` \ No newline at end of file From cfc98992725854b51359b890f68d29478dda638f Mon Sep 17 00:00:00 2001 From: richardtran415 Date: Thu, 20 Sep 2018 13:14:13 -0700 Subject: [PATCH 4/4] added weighted values --- materials/surface/weighted_surface_energy/README.md | 7 +++++++ materials/surface/weighted_work_function/README.md | 7 +++++++ 2 files changed, 14 insertions(+) create mode 100644 materials/surface/weighted_surface_energy/README.md create mode 100644 materials/surface/weighted_work_function/README.md diff --git a/materials/surface/weighted_surface_energy/README.md b/materials/surface/weighted_surface_energy/README.md new file mode 100644 index 0000000..0195a79 --- /dev/null +++ b/materials/surface/weighted_surface_energy/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +0.495069471203702 +``` \ No newline at end of file diff --git a/materials/surface/weighted_work_function/README.md b/materials/surface/weighted_work_function/README.md new file mode 100644 index 0000000..11aff3c --- /dev/null +++ b/materials/surface/weighted_work_function/README.md @@ -0,0 +1,7 @@ + + +## Example response in JSON + +```json +2.814857404756627 +``` \ No newline at end of file