diff --git a/dependencies/matid b/dependencies/matid
index cd1571d5a175cc5194bc069224a2a59104927ed0..815ae94971789c4417d1704f8edaa528ff8b5ab5 160000
--- a/dependencies/matid
+++ b/dependencies/matid
@@ -1 +1 @@
-Subproject commit cd1571d5a175cc5194bc069224a2a59104927ed0
+Subproject commit 815ae94971789c4417d1704f8edaa528ff8b5ab5
diff --git a/nomad/aflow_prototypes.py b/nomad/aflow_prototypes.py
index f30103784949686a5bcbd6cc104e6837855b3af7..5553c73a8a4f5eca705e086011bec7b5c37ffa95 100644
--- a/nomad/aflow_prototypes.py
+++ b/nomad/aflow_prototypes.py
@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
#
# Copyright The NOMAD Authors.
#
@@ -2950,7 +2949,7 @@ aflow_prototypes = {
"atom_labels": ["Cd", "Cd", "Al", "Al", "Al", "Al", "S", "S", "S", "S", "S", "S", "S", "S"],
"atom_positions": [[0.0, 0.0, 0.0], [2.775, 2.775, 5.15], [0.0, 0.0, 5.15], [2.775, 2.775, 0.0], [0.0, 2.775, 2.575], [2.775, 0.0, 7.7250000000000005], [1.443, 1.3875, 1.3390000000000002], [4.107, 4.1625, 1.3390000000000002], [1.3875, 4.107, 8.961], [4.1625, 1.443, 8.961], [4.218, 4.1625, 6.489000000000001], [1.3319999999999999, 1.3875, 6.489000000000001], [4.1625, 1.3319999999999999, 3.8110000000000004], [1.3875, 4.218, 3.8110000000000004]],
"lattice_vectors": [[5.55, 0.0, 0.0], [0.0, 5.55, 0.0], [0.0, 0.0, 10.3]],
- "normalized_wyckoff_matid": {"a": {"X_1": 1}, "b": {"X_2": 1}, "d": {"X_1": 1}, "g": {"X_0": 4}}
+ "normalized_wyckoff_matid": {"a": {"X_1": 1}, "b": {"X_2": 1}, "c": {"X_1": 1}, "g": {"X_0": 4}}
},
{
"Notes": "BPO<sub>4</sub> (H0<sub>7</sub>) Structure",
@@ -2964,7 +2963,7 @@ aflow_prototypes = {
"atom_labels": ["P", "P", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O"],
"atom_positions": [[0.0, 0.0, 0.0], [2.1702, 2.1702, 3.3251], [0.0, 2.1702, 1.66255], [2.1702, 0.0, 4.98765], [1.1111424, 1.11374664, 2.4752044399999997], [3.2292576, 3.2266533600000002, 2.4752044399999997], [1.11374664, 3.2292576, 4.17499556], [3.2266533600000002, 1.1111424, 4.17499556], [3.2813423999999998, 3.2839466399999995, 5.80030444], [1.0590575999999998, 1.05645336, 5.80030444], [3.2839466399999995, 1.0590575999999998, 0.8498955600000001], [1.05645336, 3.2813423999999998, 0.8498955600000001]],
"lattice_vectors": [[4.3404, 0.0, 0.0], [0.0, 4.3404, 0.0], [0.0, 0.0, 6.6502]],
- "normalized_wyckoff_matid": {"a": {"X_1": 1}, "d": {"X_2": 1}, "g": {"X_0": 4}}
+ "normalized_wyckoff_matid": {"a": {"X_1": 1}, "c": {"X_2": 1}, "g": {"X_0": 4}}
},
{
"Notes": "Ni<sub>3</sub>P ($D0_{e}$) Structure",
@@ -3764,7 +3763,7 @@ aflow_prototypes = {
"atom_labels": ["Sb", "Sb", "Ga", "Ga"],
"atom_positions": [[0.0, 0.0, 0.0], [2.7395050752, 2.7395050752, 1.5300028345], [0.0, 2.7395050752, 0.76500141725], [2.7395050752, 0.0, 2.29500425175]],
"lattice_vectors": [[5.4790101504, 0.0, 0.0], [0.0, 5.4790101504, 0.0], [0.0, 0.0, 3.060005669]],
- "normalized_wyckoff_matid": {"a": {"X_0": 1}, "d": {"X_1": 1}}
+ "normalized_wyckoff_matid": {"a": {"X_0": 1}, "c": {"X_1": 1}}
},
{
"Notes": "RbGa<sub>3</sub> Structure",
@@ -6445,7 +6444,7 @@ aflow_prototypes = {
"atom_labels": ["Ba", "Pt", "Sb"],
"atom_positions": [[0.0, 0.0, 0.0], [-2.2674999999354827e-05, 2.618296562192307, 2.442], [2.267522675, 1.3091286439701229, 2.442]],
"lattice_vectors": [[4.535, 0.0, 0.0], [-2.267499999999999, 3.9274252061624297, 0.0], [0.0, 0.0, 4.884]],
- "normalized_wyckoff_matid": {"a": {"X_0": 1}, "d": {"X_1": 1}, "e": {"X_2": 1}}
+ "normalized_wyckoff_matid": {"a": {"X_0": 1}, "c": {"X_1": 1}, "f": {"X_2": 1}}
},
{
"Notes": "Tungsten Carbide (B<sub>h</sub>) Structure",
@@ -6459,7 +6458,7 @@ aflow_prototypes = {
"atom_labels": ["W", "C"],
"atom_positions": [[0.0, 0.0, 0.0], [-1.4532499999532126e-05, 1.6780769477424342, 1.4183]],
"lattice_vectors": [[2.9065, 0.0, 0.0], [-1.4532499999999993, 2.517102836099471, 0.0], [0.0, 0.0, 2.8366]],
- "normalized_wyckoff_matid": {"a": {"X_0": 1}, "f": {"X_1": 1}}
+ "normalized_wyckoff_matid": {"a": {"X_0": 1}, "d": {"X_1": 1}}
},
{
"Notes": "Re<sub>3</sub>N Structure",
@@ -6473,7 +6472,7 @@ aflow_prototypes = {
"atom_labels": ["N", "Re", "Re", "Re"],
"atom_positions": [[1.4032640325000003, 0.8101586635726902, 0.0], [1.4032640325000003, 0.8101586635726902, 3.556], [-1.4032499999486291e-05, 1.6203416321483375, 1.408176], [4.4984014735405255e-16, 1.6203173271453803, 5.703824]],
"lattice_vectors": [[2.8065, 0.0, 0.0], [-1.4032499999999994, 2.4305002957210275, 0.0], [0.0, 0.0, 7.112]],
- "normalized_wyckoff_matid": {"a": {"X_1": 1}, "b": {"X_0": 1}, "i": {"X_0": 2}}
+ "normalized_wyckoff_matid": {"a": {"X_1": 1}, "b": {"X_0": 1}, "h": {"X_0": 2}}
}
],
188: [
@@ -6489,7 +6488,7 @@ aflow_prototypes = {
"atom_labels": ["Si", "Si", "Ba", "Ba", "O", "O", "O", "O", "O", "O", "Si", "Si", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O"],
"atom_positions": [[0.0, 0.0, 0.0], [0.0, 0.0, 4.6732953256], [3.2477139756149884, 1.8750310370764718, 0.0], [3.2476490219850125, 1.8750310370764718, 4.6732953256], [-1.1074593910907993, 2.7172846511569926, 2.3366476628], [1.4481736571299084, 3.3074190708002673, 2.3366476628], [-0.34071426603910654, 5.2255950034888246, 2.3366476628], [-1.4481736571299073, 3.3074190708002673, 7.0099429884], [1.1074593910908008, 2.7172846511569926, 7.0099429884], [0.3407142660391091, 5.2255950034888246, 7.0099429884], [-1.6689835222333191, 4.243387673263754, 2.3366476628], [0.40729173676450847, 2.058073397339479, 2.3366476628], [1.2616917854688137, 4.94883765484285, 2.3366476628], [-0.40729173676450725, 2.058073397339479, 7.0099429884], [1.6689835222333214, 4.243387673263754, 7.0099429884], [-1.261691785468811, 4.94883765484285, 7.0099429884], [1.484807504436372, 0.007143939690658264, 5.63786348080384], [5.7467724121266, 1.2823090487263447, 5.63786348080384], [2.5114645798370296, 4.335696374306039, 5.63786348080384], [0.7485905854734002, 1.2823090487263447, 3.7087271703961604], [5.010555493163628, 0.007143939690658264, 3.7087271703961604], [3.983898417762973, 4.335696374306039, 3.7087271703961604], [2.5114645798370296, 4.335696374306039, 8.38202249599616], [1.484807504436372, 0.007143939690658264, 8.38202249599616], [5.7467724121266, 1.2823090487263447, 8.38202249599616], [5.010555493163628, 0.007143939690658264, 0.9645681552038395], [3.983898417762973, 4.335696374306039, 0.9645681552038395], [0.7485905854734002, 1.2823090487263447, 0.9645681552038395]],
"lattice_vectors": [[6.4953629976, 0.0, 0.0], [-3.2476814987999987, 5.625149362723042, 0.0], [0.0, 0.0, 9.3465906512]],
- "normalized_wyckoff_matid": {"a": {"X_1": 1}, "e": {"X_2": 1}, "k": {"X_0": 3, "X_1": 3}, "l": {"X_0": 6}}
+ "normalized_wyckoff_matid": {"a": {"X_1": 1}, "c": {"X_2": 1}, "k": {"X_0": 3, "X_1": 3}, "l": {"X_0": 6}}
},
{
"Notes": "LiScI<sub>3</sub> Structure",
@@ -6503,7 +6502,7 @@ aflow_prototypes = {
"atom_labels": ["Sc", "Sc", "Li", "Li", "I", "I", "I", "I", "I", "I"],
"atom_positions": [[0.0, 0.0, 0.0], [0.0, 0.0, 3.3841515607], [-3.643213162780826e-05, 4.20684123473201, 0.0], [3.6432131629890974e-05, 4.20684123473201, 3.3841515607], [-1.1609098743580843, 2.0624987738643665, 1.69207578035], [2.4374917666382463, 4.273603471316023, 1.69207578035], [-1.2765818922801584, 6.284358356712628, 1.69207578035], [-2.4374917666382436, 4.273603471316023, 5.07622734105], [1.1609098743580855, 2.0624987738643665, 5.07622734105], [1.276581892280162, 6.284358356712628, 5.07622734105]],
"lattice_vectors": [[7.2864263258, 0.0, 0.0], [-3.643213162899998, 6.310230300946509, 0.0], [0.0, 0.0, 6.7683031214]],
- "normalized_wyckoff_matid": {"a": {"X_1": 1}, "e": {"X_2": 1}, "k": {"X_0": 3}}
+ "normalized_wyckoff_matid": {"a": {"X_1": 1}, "c": {"X_2": 1}, "k": {"X_0": 3}}
}
],
189: [
@@ -7535,7 +7534,7 @@ aflow_prototypes = {
"atom_labels": ["P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"],
"atom_positions": [[1.5775, 1.5775, 1.5775], [1.5775, 4.7325, 4.7325], [4.7325, 1.5775, 4.7325], [4.7325, 4.7325, 1.5775], [1.1610399999999998, 3.155, 0.0], [5.14896, 3.155, 0.0], [3.155, 0.0, 1.1610399999999998], [3.155, 0.0, 5.14896], [0.0, 1.1610399999999998, 3.155], [0.0, 5.14896, 3.155], [0.0, 1.99396, 3.155], [0.0, 4.316039999999999, 3.155], [1.99396, 3.155, 0.0], [4.316039999999999, 3.155, 0.0], [3.155, 0.0, 1.99396], [3.155, 0.0, 4.316039999999999]],
"lattice_vectors": [[6.31, 0.0, 0.0], [0.0, 6.31, 0.0], [0.0, 0.0, 6.31]],
- "normalized_wyckoff_matid": {"b": {"X_1": 1}, "j": {"X_0": 3}}
+ "normalized_wyckoff_matid": {"b": {"X_1": 1}, "i": {"X_0": 3}}
}
],
209: [
@@ -7747,7 +7746,7 @@ aflow_prototypes = {
"atom_labels": ["Au", "Au", "Au", "Au", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be"],
"atom_positions": [[0.0, 0.0, 0.0], [0.0, 3.05, 3.05], [3.05, 0.0, 3.05], [3.05, 3.05, 0.0], [1.525, 1.525, 1.525], [1.525, 4.574999999999999, 4.574999999999999], [4.574999999999999, 1.525, 4.574999999999999], [4.574999999999999, 4.574999999999999, 1.525], [3.8125, 3.8125, 3.8125], [3.8125, 2.2874999999999996, 2.2874999999999996], [2.2874999999999996, 3.8125, 2.2874999999999996], [2.2874999999999996, 2.2874999999999996, 3.8125], [3.8125, 0.7625, 0.7625], [3.8125, 5.3374999999999995, 5.3374999999999995], [2.2874999999999996, 0.7625, 5.3374999999999995], [2.2874999999999996, 5.3374999999999995, 0.7625], [0.7625, 3.8125, 0.7625], [0.7625, 2.2874999999999996, 5.3374999999999995], [5.3374999999999995, 3.8125, 5.3374999999999995], [5.3374999999999995, 2.2874999999999996, 0.7625], [0.7625, 0.7625, 3.8125], [0.7625, 5.3374999999999995, 2.2874999999999996], [5.3374999999999995, 0.7625, 2.2874999999999996], [5.3374999999999995, 5.3374999999999995, 3.8125]],
"lattice_vectors": [[6.1, 0.0, 0.0], [0.0, 6.1, 0.0], [0.0, 0.0, 6.1]],
- "normalized_wyckoff_matid": {"a": {"X_0": 1}, "d": {"X_1": 1}, "e": {"X_0": 4}}
+ "normalized_wyckoff_matid": {"a": {"X_0": 1}, "c": {"X_1": 1}, "e": {"X_0": 4}}
},
{
"Notes": "Zincblende (ZnS, B3) Structure",
@@ -7761,7 +7760,7 @@ aflow_prototypes = {
"atom_labels": ["Zn", "Zn", "Zn", "Zn", "S", "S", "S", "S"],
"atom_positions": [[0.0, 0.0, 0.0], [0.0, 2.70465, 2.70465], [2.70465, 0.0, 2.70465], [2.70465, 2.70465, 0.0], [1.352325, 1.352325, 1.352325], [1.352325, 4.0569749999999996, 4.0569749999999996], [4.0569749999999996, 1.352325, 4.0569749999999996], [4.0569749999999996, 4.0569749999999996, 1.352325]],
"lattice_vectors": [[5.4093, 0.0, 0.0], [0.0, 5.4093, 0.0], [0.0, 0.0, 5.4093]],
- "normalized_wyckoff_matid": {"a": {"X_0": 1}, "d": {"X_1": 1}}
+ "normalized_wyckoff_matid": {"a": {"X_0": 1}, "c": {"X_1": 1}}
},
{
"Notes": "Quaternary Heusler (LiMgAuSn) Structure",
diff --git a/nomad/cli/admin/admin.py b/nomad/cli/admin/admin.py
index 3b32b1e9514e30d2c9b1acd9a432a992fbf47c7e..3e04159e90a77fd39478f99382d9be4d3f024ae7 100644
--- a/nomad/cli/admin/admin.py
+++ b/nomad/cli/admin/admin.py
@@ -195,7 +195,7 @@ def nginx_conf(prefix, host, port, server):
@ops.command(help='Updates the AFLOW prototype information using the latest online version and writes the results to a python module in the given FILEPATH.')
@click.argument('FILEPATH', nargs=1, type=str)
-@click.option('--matches-only', is_flag=True, help='Only update the match information that depends on the symmetry analysis settings. Will not perform and online update.')
+@click.option('--matches-only', is_flag=True, help='Only update the match information that depends on the symmetry analysis settings. Will not perform an online update.')
@click.pass_context
def prototypes_update(ctx, filepath, matches_only):
from nomad.cli.aflow import update_prototypes
diff --git a/nomad/cli/aflow.py b/nomad/cli/aflow.py
index 2c54fe04a39d547145fdd00d0a38506c87a92f55..fadd470eb7d78a5ec74784f55547b8dddb407092 100644
--- a/nomad/cli/aflow.py
+++ b/nomad/cli/aflow.py
@@ -564,7 +564,7 @@ def write_prototype_data_file(aflow_prototypes: dict, filepath) -> None:
with io.open(filepath, "w", encoding="utf8") as f:
json_dump = json.dumps(aflow_prototypes, ensure_ascii=False, indent=4, sort_keys=True, cls=NoIndentEncoder)
json_dump = re.sub(r"\"(-?\d+(?:[\.,]\d+)?)\"", r'\1', json_dump) # Removes quotes around numbers
- f.write("# -*- coding: utf-8 -*-\naflow_prototypes = {}\n".format(json_dump))
+ f.write("aflow_prototypes = {}\n".format(json_dump))
def update_prototypes(ctx, filepath, matches_only):