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update/SOF 7521 #16

Merged
merged 10 commits into from
Dec 18, 2024
Merged

update/SOF 7521 #16

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b0c315f
update: add 3 poscars
VsevolodX Dec 18, 2024
39dd9b5
update: adjust manifest
VsevolodX Dec 18, 2024
f3f7a3f
update: add categories
VsevolodX Dec 18, 2024
bc1c1d1
chore: build materials
VsevolodX Dec 18, 2024
6528b6d
update: add si 100 reconstructed
VsevolodX Dec 18, 2024
d41d8e9
update: add si 100 reconstructed material
VsevolodX Dec 18, 2024
116bda7
update: fix metadata for si(100)
VsevolodX Dec 18, 2024
2805676
update: fix metadata for si(100)
VsevolodX Dec 18, 2024
754f6d7
update: fix metadata for si(100) 2
VsevolodX Dec 18, 2024
edcdf80
fix: remove duplication in poscar
VsevolodX Dec 18, 2024
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1 change: 1 addition & 0 deletions materials/Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json
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{"name": "Pt, Platinum, FCC (Fm-3m) 3D (Bulk), mp-126", "lattice": {"type": "CUB", "a": 3.94315, "b": 3.94315, "c": 3.94315, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Pt"}, {"id": 1, "value": "Pt"}, {"id": 2, "value": "Pt"}, {"id": 3, "value": "Pt"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}, {"id": 1, "value": [0.0, 0.5, 0.5]}, {"id": 2, "value": [0.5, 0.0, 0.5]}, {"id": 3, "value": [0.5, 0.5, 0.0]}]}, "external": {"id": "mp-126", "source": "Materials Project", "doi": "10.17188/1204433", "url": "https://next-gen.materialsproject.org/materials/mp-126", "origin": true}, "isNonPeriodic": false}
1 change: 1 addition & 0 deletions materials/SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json
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{"name": "SiO2, Cristobalite, TET (I-42d) 3D (Bulk), mp-546794", "lattice": {"type": "TET", "a": 4.954581, "b": 4.954581, "c": 7.311342, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Si"}, {"id": 1, "value": "Si"}, {"id": 2, "value": "Si"}, {"id": 3, "value": "Si"}, {"id": 4, "value": "O"}, {"id": 5, "value": "O"}, {"id": 6, "value": "O"}, {"id": 7, "value": "O"}, {"id": 8, "value": "O"}, {"id": 9, "value": "O"}, {"id": 10, "value": "O"}, {"id": 11, "value": "O"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}, {"id": 1, "value": [0.5, 0.0, 0.75]}, {"id": 2, "value": [0.5, 0.5, 0.5]}, {"id": 3, "value": [0.0, 0.5, 0.25]}, {"id": 4, "value": [0.59678613, 0.75, 0.625]}, {"id": 5, "value": [0.75, 0.09678613, 0.875]}, {"id": 6, "value": [0.25, 0.90321387, 0.875]}, {"id": 7, "value": [0.40321387, 0.25, 0.625]}, {"id": 8, "value": [0.09678613, 0.25, 0.125]}, {"id": 9, "value": [0.25, 0.59678613, 0.375]}, {"id": 10, "value": [0.75, 0.40321387, 0.375]}, {"id": 11, "value": [0.90321387, 0.75, 0.125]}]}, "external": {"id": "mp-546794", "source": "Materials Project", "doi": "10.17188/1267252", "url": "https://next-gen.materialsproject.org/materials/mp-546794", "origin": true}, "isNonPeriodic": false}
1 change: 1 addition & 0 deletions materials/SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json
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{"name": "SrTiO3, Strontium Titanate, CUB (Pm-3m) 3D (Bulk), mp-5229", "lattice": {"type": "CUB", "a": 3.912701, "b": 3.912701, "c": 3.912701, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "units": {"length": "angstrom", "angle": "degree"}}, "basis": {"units": "crystal", "elements": [{"id": 0, "value": "Sr"}, {"id": 1, "value": "Ti"}, {"id": 2, "value": "O"}, {"id": 3, "value": "O"}, {"id": 4, "value": "O"}], "coordinates": [{"id": 0, "value": [0.0, 0.0, 0.0]}, {"id": 1, "value": [0.5, 0.5, 0.5]}, {"id": 2, "value": [0.5, 0.0, 0.5]}, {"id": 3, "value": [0.5, 0.5, 0.0]}, {"id": 4, "value": [0.0, 0.5, 0.5]}]}, "external": {"id": "mp-5229", "source": "Materials Project", "doi": "10.17188/1263154", "url": "https://next-gen.materialsproject.org/materials/mp-5229", "origin": true}, "isNonPeriodic": false}
25 changes: 25 additions & 0 deletions materials/categories.yml
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Expand Up @@ -246,3 +246,28 @@ entities:
- bulk
- insulator
- non-magnetic

- filename: Pt-[Platinum]-FCC_[Fm-3m]_3D_[Bulk]-[mp-126].json
categories:
- 3D
- bulk
- metal
- non-magnetic
- catalysis

- filename: SrTiO3-[Strontium_Titanate]-CUB_[Pm-3m]_3D_[Bulk]-[mp-5229].json
categories:
- 3D
- bulk
- insulator
- non-magnetic
- oxide

- filename: SiO2-[Cristobalite]-TET_[I-42d]_3D_[Bulk]-[mp-546794].json
categories:
- 3D
- bulk
- insulator
- non-magnetic
- oxide
- glass
33 changes: 33 additions & 0 deletions materials/sources/manifest.yml
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Expand Up @@ -339,3 +339,36 @@ sources:
source: Materials Project
doi: 10.1063/1.4812323
url: https://next-gen.materialsproject.org/materials/mp-66

- filename: mp-126.poscar
common_name: Platinum
lattice_type: FCC
space_group: Fm-3m
dimensionality: 3D
form_factor: Bulk
source_id: mp-126
source: Materials Project
doi: 10.17188/1204433
url: https://next-gen.materialsproject.org/materials/mp-126

- filename: mp-5229.poscar
common_name: Strontium Titanate
lattice_type: CUB
space_group: Pm-3m
dimensionality: 3D
form_factor: Bulk
source_id: mp-5229
source: Materials Project
doi: 10.17188/1263154
url: https://next-gen.materialsproject.org/materials/mp-5229

- filename: mp-546794.poscar
common_name: Cristobalite
lattice_type: TET
space_group: I-42d
dimensionality: 3D
form_factor: Bulk
source_id: mp-546794
source: Materials Project
doi: 10.17188/1267252
url: https://next-gen.materialsproject.org/materials/mp-546794
12 changes: 12 additions & 0 deletions materials/sources/mp-126.poscar
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Pt4
1.0
3.9431503618848782 0.0000000000000000 0.0000000000000002
-0.0000000000000002 3.9431503618848782 0.0000000000000002
0.0000000000000000 0.0000000000000000 3.9431503618848782
Pt
4
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Pt0+
0.0000000000000000 0.5000000000000000 0.5000000000000000 Pt0+
0.5000000000000000 0.0000000000000000 0.5000000000000000 Pt0+
0.5000000000000000 0.5000000000000000 0.0000000000000000 Pt0+
13 changes: 13 additions & 0 deletions materials/sources/mp-5229.poscar
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Sr1 Ti1 O3
1.0
3.9127013100000001 0.0000000000000000 0.0000000000000002
-0.0000000000000002 3.9127013100000001 0.0000000000000002
0.0000000000000000 0.0000000000000000 3.9127013100000001
Sr Ti O
1 1 3
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Sr2+
0.5000000000000000 0.5000000000000000 0.5000000000000000 Ti4+
0.5000000000000000 0.0000000000000000 0.5000000000000000 O2-
0.5000000000000000 0.5000000000000000 0.0000000000000000 O2-
0.0000000000000000 0.5000000000000000 0.5000000000000000 O2-
20 changes: 20 additions & 0 deletions materials/sources/mp-546794.poscar
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Si4 O8
1.0
4.9545809253654278 0.0000000000000000 0.0000000000000003
-0.0000000000000003 4.9545809253654278 0.0000000000000003
0.0000000000000000 0.0000000000000000 7.3113424843225427
Si O
4 8
direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 Si4+
0.5000000000000000 0.0000000000000000 0.7500000000000000 Si4+
0.5000000000000000 0.5000000000000000 0.5000000000000000 Si4+
0.0000000000000000 0.5000000000000000 0.2500000000000000 Si4+
0.5967861300000000 0.7500000000000000 0.6250000000000000 O2-
0.7500000000000000 0.0967861300000000 0.8750000000000000 O2-
0.2500000000000000 0.9032138699999991 0.8750000000000000 O2-
0.4032138699999990 0.2500000000000000 0.6250000000000000 O2-
0.0967861300000000 0.2500000000000000 0.1250000000000000 O2-
0.2500000000000000 0.5967861300000000 0.3750000000000000 O2-
0.7500000000000000 0.4032138699999990 0.3750000000000000 O2-
0.9032138699999991 0.7500000000000000 0.1250000000000000 O2-
2 changes: 1 addition & 1 deletion src/js/runtime_data/materials.json
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2 changes: 1 addition & 1 deletion src/py/mat3ra/standata/data/materials.py
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